Drug ID:   | NPD1291 |
Drug Name:   | |
Molecular Formula:   | C14H15N3O |
Canonical SMILES:   | Cc1nn2c(c1C(=O)C1=CNCCC1)cccc2 |
Standard InCHI:   | InChI=1S/C14H15N3O/c1-10-13(12-6-2-3-8-17(12)16-10)14(18)11-5-4-7-15-9-11/h2-3,6,8-9,15H,4-5,7H2,1H3 |
Standard InCHIKey:   | SLMUMPSLUWOXAO-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 | 0.8136 | NPC191415 |
Intermediate Similarity | 0.807 | NPC265100 |
Intermediate Similarity | 0.8068 | NPC284775 |
Intermediate Similarity | 0.8054 | NPC167710 |
Intermediate Similarity | 0.8049 | NPC467188 |
Intermediate Similarity | 0.7976 | NPC251391 |
Intermediate Similarity | 0.7944 | NPC477003 |
Intermediate Similarity | 0.7919 | NPC42372 |
Intermediate Similarity | 0.7917 | NPC70406 |
Intermediate Similarity | 0.7895 | NPC474492 |
Intermediate Similarity | 0.7877 | NPC73994 |
Intermediate Similarity | 0.7853 | NPC293216 |
Intermediate Similarity | 0.7853 | NPC469529 |
Intermediate Similarity | 0.7849 | NPC470680 |
Intermediate Similarity | 0.7849 | NPC100104 |
Intermediate Similarity | 0.7845 | NPC467063 |
Intermediate Similarity | 0.7844 | NPC105811 |
Intermediate Similarity | 0.7838 | NPC216550 |
Intermediate Similarity | 0.7798 | NPC123906 |
Intermediate Similarity | 0.7796 | NPC304203 |
Intermediate Similarity | 0.7796 | NPC326422 |
Intermediate Similarity | 0.779 | NPC102755 |
Intermediate Similarity | 0.7784 | NPC476460 |
Intermediate Similarity | 0.7765 | NPC83774 |
Intermediate Similarity | 0.7751 | NPC471655 |
Intermediate Similarity | 0.7751 | NPC313889 |
Intermediate Similarity | 0.7751 | NPC473878 |
Intermediate Similarity | 0.7738 | NPC100726 |
Intermediate Similarity | 0.7719 | NPC209362 |
Intermediate Similarity | 0.7706 | NPC217021 |
Intermediate Similarity | 0.7706 | NPC470679 |
Intermediate Similarity | 0.7701 | NPC242116 |
Intermediate Similarity | 0.7697 | NPC252572 |
Intermediate Similarity | 0.7688 | NPC80681 |
Intermediate Similarity | 0.768 | NPC61011 |
Intermediate Similarity | 0.7637 | NPC470677 |
Intermediate Similarity | 0.7627 | NPC70949 |
Intermediate Similarity | 0.7617 | NPC317701 |
Intermediate Similarity | 0.7581 | NPC103119 |
Intermediate Similarity | 0.7577 | NPC88115 |
Intermediate Similarity | 0.7571 | NPC114637 |
Intermediate Similarity | 0.7569 | NPC157583 |
Intermediate Similarity | 0.7569 | NPC237188 |
Intermediate Similarity | 0.7566 | NPC202812 |
Intermediate Similarity | 0.7565 | NPC106757 |
Intermediate Similarity | 0.7554 | NPC46895 |
Intermediate Similarity | 0.7529 | NPC213914 |
Intermediate Similarity | 0.7514 | NPC229055 |
Intermediate Similarity | 0.7514 | NPC151635 |
Intermediate Similarity | 0.75 | NPC237414 |
Intermediate Similarity | 0.7471 | NPC74357 |
Intermediate Similarity | 0.7458 | NPC274981 |
Intermediate Similarity | 0.7458 | NPC478184 |
Intermediate Similarity | 0.7447 | NPC154339 |
Intermediate Similarity | 0.7447 | NPC324091 |
Intermediate Similarity | 0.7444 | NPC262338 |
Intermediate Similarity | 0.7421 | NPC267343 |
Intermediate Similarity | 0.7419 | NPC133003 |
Intermediate Similarity | 0.7416 | NPC115232 |
Intermediate Similarity | 0.7416 | NPC233380 |
Intermediate Similarity | 0.7409 | NPC81535 |
Intermediate Similarity | 0.7409 | NPC477004 |
Intermediate Similarity | 0.7374 | NPC116555 |
Intermediate Similarity | 0.7368 | NPC272458 |
Intermediate Similarity | 0.7366 | NPC21429 |
Intermediate Similarity | 0.7366 | NPC110158 |
Intermediate Similarity | 0.7358 | NPC34837 |
Intermediate Similarity | 0.7344 | NPC128244 |
Intermediate Similarity | 0.7344 | NPC102592 |
Intermediate Similarity | 0.7344 | NPC79356 |
Intermediate Similarity | 0.7337 | NPC11126 |
Intermediate Similarity | 0.7326 | NPC99939 |
Intermediate Similarity | 0.7326 | NPC308931 |
Intermediate Similarity | 0.7316 | NPC138370 |
Intermediate Similarity | 0.7305 | NPC65408 |
Intermediate Similarity | 0.7303 | NPC214106 |
Intermediate Similarity | 0.7297 | NPC477042 |
Intermediate Similarity | 0.7294 | NPC190296 |
Intermediate Similarity | 0.7293 | NPC471943 |
Intermediate Similarity | 0.7289 | NPC291517 |
Intermediate Similarity | 0.7288 | NPC293487 |
Intermediate Similarity | 0.7283 | NPC102664 |
Intermediate Similarity | 0.7273 | NPC472065 |
Intermediate Similarity | 0.7268 | NPC471579 |
Intermediate Similarity | 0.7263 | NPC478182 |
Intermediate Similarity | 0.7249 | NPC278434 |
Intermediate Similarity | 0.7231 | NPC284338 |
Intermediate Similarity | 0.7219 | NPC110126 |
Intermediate Similarity | 0.7211 | NPC255909 |
Intermediate Similarity | 0.7209 | NPC314372 |
Intermediate Similarity | 0.7205 | NPC27740 |
Intermediate Similarity | 0.7204 | NPC182940 |
Intermediate Similarity | 0.7204 | NPC79777 |
Intermediate Similarity | 0.7202 | NPC105127 |
Intermediate Similarity | 0.7202 | NPC84911 |
Intermediate Similarity | 0.72 | NPC472260 |
Intermediate Similarity | 0.7196 | NPC17273 |
Intermediate Similarity | 0.7196 | NPC141612 |
Intermediate Similarity | 0.7196 | NPC135601 |
Intermediate Similarity | 0.7194 | NPC121327 |
Intermediate Similarity | 0.7188 | NPC47190 |
Intermediate Similarity | 0.7184 | NPC321911 |
Intermediate Similarity | 0.7182 | NPC56233 |
Intermediate Similarity | 0.7181 | NPC228835 |
Intermediate Similarity | 0.7167 | NPC271797 |
Intermediate Similarity | 0.7167 | NPC21174 |
Intermediate Similarity | 0.7151 | NPC55772 |
Intermediate Similarity | 0.7143 | NPC78020 |
Intermediate Similarity | 0.7143 | NPC261195 |
Intermediate Similarity | 0.7143 | NPC29886 |
Intermediate Similarity | 0.7143 | NPC96102 |
Intermediate Similarity | 0.7135 | NPC267885 |
Intermediate Similarity | 0.7134 | NPC471589 |
Intermediate Similarity | 0.7128 | NPC227582 |
Intermediate Similarity | 0.7128 | NPC106824 |
Intermediate Similarity | 0.7126 | NPC201380 |
Intermediate Similarity | 0.7126 | NPC179787 |
Intermediate Similarity | 0.7126 | NPC469811 |
Intermediate Similarity | 0.7121 | NPC143977 |
Intermediate Similarity | 0.7121 | NPC472069 |
Intermediate Similarity | 0.7121 | NPC472063 |
Intermediate Similarity | 0.7121 | NPC472062 |
Intermediate Similarity | 0.7118 | NPC73767 |
Intermediate Similarity | 0.7112 | NPC234403 |
Intermediate Similarity | 0.7111 | NPC478185 |
Intermediate Similarity | 0.711 | NPC159856 |
Intermediate Similarity | 0.7105 | NPC118084 |
Intermediate Similarity | 0.71 | NPC472064 |
Intermediate Similarity | 0.7097 | NPC145885 |
Intermediate Similarity | 0.7097 | NPC84827 |
Intermediate Similarity | 0.7097 | NPC14113 |
Intermediate Similarity | 0.7093 | NPC136002 |
Intermediate Similarity | 0.7088 | NPC478183 |
Intermediate Similarity | 0.7087 | NPC267811 |
Intermediate Similarity | 0.7081 | NPC110500 |
Intermediate Similarity | 0.7081 | NPC149155 |
Intermediate Similarity | 0.7081 | NPC203468 |
Intermediate Similarity | 0.7077 | NPC472293 |
Intermediate Similarity | 0.7076 | NPC469783 |
Intermediate Similarity | 0.7076 | NPC469761 |
Intermediate Similarity | 0.7076 | NPC469768 |
Intermediate Similarity | 0.7076 | NPC469767 |
Intermediate Similarity | 0.7076 | NPC469779 |
Intermediate Similarity | 0.7076 | NPC469784 |
Intermediate Similarity | 0.7076 | NPC469780 |
Intermediate Similarity | 0.7069 | NPC63545 |
Intermediate Similarity | 0.7069 | NPC143872 |
Intermediate Similarity | 0.7059 | NPC473218 |
Intermediate Similarity | 0.7059 | NPC153980 |
Intermediate Similarity | 0.7059 | NPC126709 |
Intermediate Similarity | 0.7059 | NPC470702 |
Intermediate Similarity | 0.7059 | NPC6865 |
Intermediate Similarity | 0.7059 | NPC248041 |
Intermediate Similarity | 0.7056 | NPC74413 |
Intermediate Similarity | 0.7055 | NPC166424 |
Intermediate Similarity | 0.7055 | NPC146373 |
Intermediate Similarity | 0.7055 | NPC245244 |
Intermediate Similarity | 0.7053 | NPC282103 |
Intermediate Similarity | 0.7045 | NPC24678 |
Intermediate Similarity | 0.7045 | NPC105818 |
Intermediate Similarity | 0.7041 | NPC78767 |
Intermediate Similarity | 0.7041 | NPC473814 |
Intermediate Similarity | 0.7039 | NPC76982 |
Intermediate Similarity | 0.7035 | NPC469766 |
Intermediate Similarity | 0.703 | NPC266249 |
Intermediate Similarity | 0.7029 | NPC471957 |
Intermediate Similarity | 0.7026 | NPC195239 |
Intermediate Similarity | 0.7026 | NPC157828 |
Intermediate Similarity | 0.7024 | NPC470703 |
Intermediate Similarity | 0.7021 | NPC88110 |
Intermediate Similarity | 0.702 | NPC252338 |
Intermediate Similarity | 0.7017 | NPC282231 |
Intermediate Similarity | 0.7016 | NPC62749 |
Intermediate Similarity | 0.7011 | NPC32534 |
Intermediate Similarity | 0.7011 | NPC91895 |
Intermediate Similarity | 0.701 | NPC472292 |
Intermediate Similarity | 0.701 | NPC72956 |
Intermediate Similarity | 0.7006 | NPC82295 |
Intermediate Similarity | 0.7006 | NPC470233 |
Intermediate Similarity | 0.7005 | NPC111275 |
Intermediate Similarity | 0.7005 | NPC474916 |
Remote Similarity | 0.6995 | NPC268966 |
Remote Similarity | 0.6995 | NPC83111 |
Remote Similarity | 0.699 | NPC11445 |
Remote Similarity | 0.6979 | NPC477415 |
Remote Similarity | 0.6979 | NPC17059 |
Remote Similarity | 0.6979 | NPC23476 |
Remote Similarity | 0.6979 | NPC474259 |
Remote Similarity | 0.6978 | NPC317105 |
Remote Similarity | 0.6977 | NPC279081 |
Remote Similarity | 0.6976 | NPC471194 |
Remote Similarity | 0.6976 | NPC471193 |
Remote Similarity | 0.6971 | NPC288838 |
Remote Similarity | 0.697 | NPC474767 |
Remote Similarity | 0.697 | NPC472297 |
Remote Similarity | 0.697 | NPC472296 |
Remote Similarity | 0.6968 | NPC283219 |
Remote Similarity | 0.6968 | NPC12649 |
Remote Similarity | 0.6968 | NPC213468 |
Remote Similarity | 0.6966 | NPC281094 |
Molecular Weight   | 241.12 |
ALogP   | -0.6943 |
MLogP   | 2.56 |
XLogP   | 2.188 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 46.4 |
RO5 Violation   | 0 |