Drug ID:   | NPD972 |
Drug Name:   | |
Molecular Formula:   | C13H13ClN2O |
Canonical SMILES:   | OC(=N)C1CCCc2c1[nH]c1c2cc(cc1)Cl |
Standard InCHI:   | InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17) |
Standard InCHIKey:   | FUZYTVDVLBBXDL-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8025 | NPC141353 |
Intermediate Similarity | 0.7965 | NPC192270 |
Intermediate Similarity | 0.7947 | NPC475428 |
Intermediate Similarity | 0.7933 | NPC473762 |
Intermediate Similarity | 0.7919 | NPC250361 |
Intermediate Similarity | 0.7914 | NPC285469 |
Intermediate Similarity | 0.7895 | NPC293472 |
Intermediate Similarity | 0.7881 | NPC473587 |
Intermediate Similarity | 0.7879 | NPC131718 |
Intermediate Similarity | 0.7857 | NPC154293 |
Intermediate Similarity | 0.7836 | NPC288785 |
Intermediate Similarity | 0.7831 | NPC16667 |
Intermediate Similarity | 0.7791 | NPC469765 |
Intermediate Similarity | 0.7791 | NPC469786 |
Intermediate Similarity | 0.7791 | NPC25008 |
Intermediate Similarity | 0.7791 | NPC469763 |
Intermediate Similarity | 0.7791 | NPC73952 |
Intermediate Similarity | 0.7791 | NPC469760 |
Intermediate Similarity | 0.7791 | NPC259644 |
Intermediate Similarity | 0.7778 | NPC179365 |
Intermediate Similarity | 0.7778 | NPC475450 |
Intermediate Similarity | 0.7771 | NPC279918 |
Intermediate Similarity | 0.7751 | NPC201700 |
Intermediate Similarity | 0.7751 | NPC317430 |
Intermediate Similarity | 0.7744 | NPC80597 |
Intermediate Similarity | 0.7744 | NPC211572 |
Intermediate Similarity | 0.7744 | NPC70922 |
Intermediate Similarity | 0.7744 | NPC212376 |
Intermediate Similarity | 0.7744 | NPC75540 |
Intermediate Similarity | 0.7744 | NPC207726 |
Intermediate Similarity | 0.7727 | NPC473930 |
Intermediate Similarity | 0.7725 | NPC282231 |
Intermediate Similarity | 0.7719 | NPC34508 |
Intermediate Similarity | 0.7714 | NPC19679 |
Intermediate Similarity | 0.7712 | NPC22079 |
Intermediate Similarity | 0.7711 | NPC230869 |
Intermediate Similarity | 0.7705 | NPC476175 |
Intermediate Similarity | 0.7697 | NPC469785 |
Intermediate Similarity | 0.7692 | NPC474561 |
Intermediate Similarity | 0.7692 | NPC49954 |
Intermediate Similarity | 0.7688 | NPC242556 |
Intermediate Similarity | 0.7679 | NPC102423 |
Intermediate Similarity | 0.7674 | NPC189812 |
Intermediate Similarity | 0.7674 | NPC329688 |
Intermediate Similarity | 0.7651 | NPC41174 |
Intermediate Similarity | 0.7651 | NPC469762 |
Intermediate Similarity | 0.7647 | NPC63751 |
Intermediate Similarity | 0.764 | NPC314372 |
Intermediate Similarity | 0.7627 | NPC476319 |
Intermediate Similarity | 0.7625 | NPC190296 |
Intermediate Similarity | 0.7616 | NPC472123 |
Intermediate Similarity | 0.7616 | NPC97525 |
Intermediate Similarity | 0.7616 | NPC474409 |
Intermediate Similarity | 0.7607 | NPC124005 |
Intermediate Similarity | 0.7607 | NPC37548 |
Intermediate Similarity | 0.7605 | NPC67056 |
Intermediate Similarity | 0.7602 | NPC280548 |
Intermediate Similarity | 0.7588 | NPC54988 |
Intermediate Similarity | 0.7588 | NPC160105 |
Intermediate Similarity | 0.7586 | NPC151939 |
Intermediate Similarity | 0.7574 | NPC311276 |
Intermediate Similarity | 0.7571 | NPC472294 |
Intermediate Similarity | 0.7543 | NPC270009 |
Intermediate Similarity | 0.7543 | NPC72980 |
Intermediate Similarity | 0.7543 | NPC88363 |
Intermediate Similarity | 0.7531 | NPC159856 |
Intermediate Similarity | 0.753 | NPC38736 |
Intermediate Similarity | 0.7516 | NPC198988 |
Intermediate Similarity | 0.7514 | NPC212535 |
Intermediate Similarity | 0.7514 | NPC314603 |
Intermediate Similarity | 0.75 | NPC194411 |
Intermediate Similarity | 0.75 | NPC187951 |
Intermediate Similarity | 0.75 | NPC314919 |
Intermediate Similarity | 0.7472 | NPC190007 |
Intermediate Similarity | 0.7471 | NPC194640 |
Intermediate Similarity | 0.7471 | NPC162799 |
Intermediate Similarity | 0.7468 | NPC325252 |
Intermediate Similarity | 0.7459 | NPC95783 |
Intermediate Similarity | 0.7458 | NPC314394 |
Intermediate Similarity | 0.7443 | NPC213468 |
Intermediate Similarity | 0.7438 | NPC312092 |
Intermediate Similarity | 0.743 | NPC94943 |
Intermediate Similarity | 0.7427 | NPC470508 |
Intermediate Similarity | 0.7425 | NPC470507 |
Intermediate Similarity | 0.7425 | NPC471458 |
Intermediate Similarity | 0.7423 | NPC470440 |
Intermediate Similarity | 0.7416 | NPC48938 |
Intermediate Similarity | 0.7414 | NPC313791 |
Intermediate Similarity | 0.7401 | NPC198339 |
Intermediate Similarity | 0.7401 | NPC300688 |
Intermediate Similarity | 0.7391 | NPC59084 |
Intermediate Similarity | 0.7386 | NPC59269 |
Intermediate Similarity | 0.7382 | NPC61637 |
Intermediate Similarity | 0.7381 | NPC184476 |
Intermediate Similarity | 0.7378 | NPC129042 |
Intermediate Similarity | 0.7371 | NPC472586 |
Intermediate Similarity | 0.7371 | NPC37423 |
Intermediate Similarity | 0.7371 | NPC275305 |
Intermediate Similarity | 0.7368 | NPC476118 |
Intermediate Similarity | 0.736 | NPC302191 |
Intermediate Similarity | 0.7358 | NPC96102 |
Intermediate Similarity | 0.7358 | NPC218268 |
Intermediate Similarity | 0.7353 | NPC473320 |
Intermediate Similarity | 0.7349 | NPC105818 |
Intermediate Similarity | 0.7349 | NPC24678 |
Intermediate Similarity | 0.7346 | NPC63157 |
Intermediate Similarity | 0.7346 | NPC473868 |
Intermediate Similarity | 0.7345 | NPC472443 |
Intermediate Similarity | 0.7341 | NPC78020 |
Intermediate Similarity | 0.7333 | NPC477134 |
Intermediate Similarity | 0.7333 | NPC471957 |
Intermediate Similarity | 0.7329 | NPC88097 |
Intermediate Similarity | 0.7318 | NPC472108 |
Intermediate Similarity | 0.7318 | NPC139291 |
Intermediate Similarity | 0.7312 | NPC84911 |
Intermediate Similarity | 0.7312 | NPC105127 |
Intermediate Similarity | 0.7294 | NPC477591 |
Intermediate Similarity | 0.7294 | NPC135141 |
Intermediate Similarity | 0.7294 | NPC92796 |
Intermediate Similarity | 0.7288 | NPC15573 |
Intermediate Similarity | 0.7288 | NPC183662 |
Intermediate Similarity | 0.7288 | NPC68354 |
Intermediate Similarity | 0.7288 | NPC217372 |
Intermediate Similarity | 0.7288 | NPC248454 |
Intermediate Similarity | 0.7284 | NPC2949 |
Intermediate Similarity | 0.7284 | NPC284635 |
Intermediate Similarity | 0.7284 | NPC115611 |
Intermediate Similarity | 0.7283 | NPC109447 |
Intermediate Similarity | 0.7278 | NPC165201 |
Intermediate Similarity | 0.7273 | NPC203468 |
Intermediate Similarity | 0.7273 | NPC149155 |
Intermediate Similarity | 0.7273 | NPC110500 |
Intermediate Similarity | 0.7268 | NPC204303 |
Intermediate Similarity | 0.7267 | NPC40779 |
Intermediate Similarity | 0.7258 | NPC205403 |
Intermediate Similarity | 0.725 | NPC261195 |
Intermediate Similarity | 0.725 | NPC29886 |
Intermediate Similarity | 0.7247 | NPC219336 |
Intermediate Similarity | 0.7246 | NPC33421 |
Intermediate Similarity | 0.7238 | NPC15102 |
Intermediate Similarity | 0.7238 | NPC163421 |
Intermediate Similarity | 0.7238 | NPC188387 |
Intermediate Similarity | 0.7235 | NPC299594 |
Intermediate Similarity | 0.7232 | NPC267885 |
Intermediate Similarity | 0.7229 | NPC21605 |
Intermediate Similarity | 0.7222 | NPC220765 |
Intermediate Similarity | 0.7222 | NPC472444 |
Intermediate Similarity | 0.7222 | NPC73767 |
Intermediate Similarity | 0.7222 | NPC110126 |
Intermediate Similarity | 0.7222 | NPC83381 |
Intermediate Similarity | 0.7213 | NPC46413 |
Intermediate Similarity | 0.7213 | NPC128751 |
Intermediate Similarity | 0.7213 | NPC34271 |
Intermediate Similarity | 0.7213 | NPC246700 |
Intermediate Similarity | 0.7205 | NPC125746 |
Intermediate Similarity | 0.7202 | NPC216713 |
Intermediate Similarity | 0.7198 | NPC99428 |
Intermediate Similarity | 0.7191 | NPC111275 |
Intermediate Similarity | 0.7189 | NPC315617 |
Intermediate Similarity | 0.7189 | NPC316018 |
Intermediate Similarity | 0.7189 | NPC314058 |
Intermediate Similarity | 0.7189 | NPC316359 |
Intermediate Similarity | 0.7186 | NPC288445 |
Intermediate Similarity | 0.7182 | NPC204717 |
Intermediate Similarity | 0.7178 | NPC469779 |
Intermediate Similarity | 0.7178 | NPC469784 |
Intermediate Similarity | 0.7178 | NPC469780 |
Intermediate Similarity | 0.7178 | NPC469761 |
Intermediate Similarity | 0.7178 | NPC469783 |
Intermediate Similarity | 0.7178 | NPC469767 |
Intermediate Similarity | 0.7178 | NPC279081 |
Intermediate Similarity | 0.7178 | NPC469768 |
Intermediate Similarity | 0.7174 | NPC106833 |
Intermediate Similarity | 0.7174 | NPC329858 |
Intermediate Similarity | 0.7174 | NPC469497 |
Intermediate Similarity | 0.7169 | NPC288838 |
Intermediate Similarity | 0.7168 | NPC271734 |
Intermediate Similarity | 0.7167 | NPC233936 |
Intermediate Similarity | 0.7159 | NPC6982 |
Intermediate Similarity | 0.7158 | NPC119700 |
Intermediate Similarity | 0.7158 | NPC46580 |
Intermediate Similarity | 0.7151 | NPC248041 |
Intermediate Similarity | 0.7151 | NPC283219 |
Intermediate Similarity | 0.7151 | NPC176199 |
Intermediate Similarity | 0.7151 | NPC126709 |
Intermediate Similarity | 0.7151 | NPC6093 |
Intermediate Similarity | 0.7151 | NPC215795 |
Intermediate Similarity | 0.7143 | NPC473189 |
Intermediate Similarity | 0.7143 | NPC314002 |
Intermediate Similarity | 0.7143 | NPC53947 |
Intermediate Similarity | 0.7135 | NPC76982 |
Intermediate Similarity | 0.7134 | NPC469766 |
Intermediate Similarity | 0.7127 | NPC163055 |
Intermediate Similarity | 0.7112 | NPC195314 |
Intermediate Similarity | 0.7108 | NPC204141 |
Intermediate Similarity | 0.7107 | NPC82295 |
Intermediate Similarity | 0.7104 | NPC94752 |
Intermediate Similarity | 0.7104 | NPC171171 |
Intermediate Similarity | 0.7097 | NPC99666 |
Intermediate Similarity | 0.7088 | NPC284678 |
Molecular Weight   | 248.07 |
ALogP   | 0.1276 |
MLogP   | 2.45 |
XLogP   | 3.418 |
HDA   | 3 |
HBD   | 3 |
Rotatable Bonds   | 3 |
TPSA   | 59.87 |
RO5 Violation   | 0 |