Drug ID:   | NPD1567 |
Drug Name:   | |
Molecular Formula:   | C15H13N3 |
Canonical SMILES:   | Cc1nc([nH]c1c1cccnc1)c1ccccc1 |
Standard InCHI:   | InChI=1S/C15H13N3/c1-11-14(13-8-5-9-16-10-13)18-15(17-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,17,18) |
Standard InCHIKey:   | CAQAIFUDUGDPFB-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 |
---|---|---|
High Similarity | 0.8902 | NPC317054 |
Intermediate Similarity | 0.8466 | NPC470204 |
Intermediate Similarity | 0.8415 | NPC470203 |
Intermediate Similarity | 0.8365 | NPC114209 |
Intermediate Similarity | 0.8343 | NPC469308 |
Intermediate Similarity | 0.825 | NPC201380 |
Intermediate Similarity | 0.825 | NPC179787 |
Intermediate Similarity | 0.8242 | NPC122141 |
Intermediate Similarity | 0.8199 | NPC321911 |
Intermediate Similarity | 0.8187 | NPC63545 |
Intermediate Similarity | 0.8137 | NPC469811 |
Intermediate Similarity | 0.8072 | NPC300238 |
Intermediate Similarity | 0.7962 | NPC216159 |
Intermediate Similarity | 0.7939 | NPC325903 |
Intermediate Similarity | 0.7929 | NPC317105 |
Intermediate Similarity | 0.7904 | NPC236711 |
Intermediate Similarity | 0.787 | NPC225018 |
Intermediate Similarity | 0.7866 | NPC282531 |
Intermediate Similarity | 0.7812 | NPC471603 |
Intermediate Similarity | 0.7797 | NPC307191 |
Intermediate Similarity | 0.7764 | NPC115611 |
Intermediate Similarity | 0.7744 | NPC143872 |
Intermediate Similarity | 0.7696 | NPC116555 |
Intermediate Similarity | 0.7683 | NPC204141 |
Intermediate Similarity | 0.7679 | NPC476297 |
Intermediate Similarity | 0.7679 | NPC120070 |
Intermediate Similarity | 0.7679 | NPC476219 |
Intermediate Similarity | 0.7661 | NPC253687 |
Intermediate Similarity | 0.7654 | NPC284635 |
Intermediate Similarity | 0.76 | NPC82331 |
Intermediate Similarity | 0.7593 | NPC110126 |
Intermediate Similarity | 0.759 | NPC470111 |
Intermediate Similarity | 0.7578 | NPC105127 |
Intermediate Similarity | 0.7578 | NPC84911 |
Intermediate Similarity | 0.7572 | NPC274229 |
Intermediate Similarity | 0.7563 | NPC267811 |
Intermediate Similarity | 0.756 | NPC470233 |
Intermediate Similarity | 0.7516 | NPC261195 |
Intermediate Similarity | 0.7516 | NPC96102 |
Intermediate Similarity | 0.7516 | NPC29886 |
Intermediate Similarity | 0.7485 | NPC73767 |
Intermediate Similarity | 0.7484 | NPC82295 |
Intermediate Similarity | 0.7472 | NPC474958 |
Intermediate Similarity | 0.7469 | NPC125746 |
Intermediate Similarity | 0.7453 | NPC198988 |
Intermediate Similarity | 0.7443 | NPC97343 |
Intermediate Similarity | 0.7439 | NPC469761 |
Intermediate Similarity | 0.7439 | NPC469767 |
Intermediate Similarity | 0.7439 | NPC469783 |
Intermediate Similarity | 0.7439 | NPC469784 |
Intermediate Similarity | 0.7439 | NPC469779 |
Intermediate Similarity | 0.7439 | NPC469780 |
Intermediate Similarity | 0.7439 | NPC469768 |
Intermediate Similarity | 0.7425 | NPC288838 |
Intermediate Similarity | 0.7418 | NPC108011 |
Intermediate Similarity | 0.7416 | NPC471579 |
Intermediate Similarity | 0.7407 | NPC325252 |
Intermediate Similarity | 0.7396 | NPC53947 |
Intermediate Similarity | 0.7394 | NPC469766 |
Intermediate Similarity | 0.7374 | NPC280852 |
Intermediate Similarity | 0.7349 | NPC42483 |
Intermediate Similarity | 0.7349 | NPC190296 |
Intermediate Similarity | 0.7333 | NPC279081 |
Intermediate Similarity | 0.7333 | NPC240088 |
Intermediate Similarity | 0.7333 | NPC473380 |
Intermediate Similarity | 0.733 | NPC49217 |
Intermediate Similarity | 0.7314 | NPC478184 |
Intermediate Similarity | 0.7299 | NPC44773 |
Intermediate Similarity | 0.7299 | NPC215584 |
Intermediate Similarity | 0.7294 | NPC40070 |
Intermediate Similarity | 0.7293 | NPC265710 |
Intermediate Similarity | 0.7267 | NPC101165 |
Intermediate Similarity | 0.7262 | NPC314372 |
Intermediate Similarity | 0.7258 | NPC472289 |
Intermediate Similarity | 0.7253 | NPC16659 |
Intermediate Similarity | 0.7241 | NPC477591 |
Intermediate Similarity | 0.7236 | NPC282247 |
Intermediate Similarity | 0.7229 | NPC230002 |
Intermediate Similarity | 0.7213 | NPC191415 |
Intermediate Similarity | 0.7197 | NPC46358 |
Intermediate Similarity | 0.7176 | NPC471957 |
Intermediate Similarity | 0.7175 | NPC17751 |
Intermediate Similarity | 0.7175 | NPC280864 |
Intermediate Similarity | 0.7171 | NPC130570 |
Intermediate Similarity | 0.7169 | NPC88097 |
Intermediate Similarity | 0.716 | NPC86288 |
Intermediate Similarity | 0.716 | NPC159856 |
Intermediate Similarity | 0.7152 | NPC27740 |
Intermediate Similarity | 0.7143 | NPC56765 |
Intermediate Similarity | 0.7143 | NPC293487 |
Intermediate Similarity | 0.7135 | NPC284678 |
Intermediate Similarity | 0.7129 | NPC470323 |
Intermediate Similarity | 0.7126 | NPC59084 |
Intermediate Similarity | 0.7119 | NPC478182 |
Intermediate Similarity | 0.7119 | NPC247987 |
Intermediate Similarity | 0.7099 | NPC22079 |
Intermediate Similarity | 0.7095 | NPC267078 |
Intermediate Similarity | 0.7095 | NPC935 |
Intermediate Similarity | 0.7093 | NPC105818 |
Intermediate Similarity | 0.7093 | NPC24678 |
Intermediate Similarity | 0.7086 | NPC216643 |
Intermediate Similarity | 0.7083 | NPC63157 |
Intermediate Similarity | 0.7083 | NPC473868 |
Intermediate Similarity | 0.7081 | NPC102755 |
Intermediate Similarity | 0.7081 | NPC48938 |
Intermediate Similarity | 0.707 | NPC182570 |
Intermediate Similarity | 0.707 | NPC265605 |
Intermediate Similarity | 0.707 | NPC48564 |
Intermediate Similarity | 0.7062 | NPC474357 |
Intermediate Similarity | 0.7059 | NPC470440 |
Intermediate Similarity | 0.7052 | NPC470823 |
Intermediate Similarity | 0.7048 | NPC314102 |
Intermediate Similarity | 0.7048 | NPC251722 |
Intermediate Similarity | 0.7045 | NPC92796 |
Intermediate Similarity | 0.7045 | NPC135141 |
Intermediate Similarity | 0.7037 | NPC231536 |
Intermediate Similarity | 0.7025 | NPC41174 |
Intermediate Similarity | 0.7024 | NPC2949 |
Intermediate Similarity | 0.7022 | NPC90723 |
Intermediate Similarity | 0.7011 | NPC469763 |
Intermediate Similarity | 0.7011 | NPC469760 |
Intermediate Similarity | 0.7011 | NPC469765 |
Intermediate Similarity | 0.7011 | NPC73952 |
Intermediate Similarity | 0.7011 | NPC469786 |
Intermediate Similarity | 0.7011 | NPC141926 |
Intermediate Similarity | 0.7011 | NPC25008 |
Intermediate Similarity | 0.7011 | NPC200214 |
Intermediate Similarity | 0.7011 | NPC259644 |
Remote Similarity | 0.6994 | NPC282398 |
Remote Similarity | 0.6989 | NPC286427 |
Remote Similarity | 0.6988 | NPC218268 |
Remote Similarity | 0.6982 | NPC197068 |
Remote Similarity | 0.6971 | NPC80597 |
Remote Similarity | 0.6971 | NPC212376 |
Remote Similarity | 0.6971 | NPC75540 |
Remote Similarity | 0.6971 | NPC34844 |
Remote Similarity | 0.6971 | NPC70922 |
Remote Similarity | 0.6971 | NPC211572 |
Remote Similarity | 0.6968 | NPC62749 |
Remote Similarity | 0.6966 | NPC478185 |
Remote Similarity | 0.6961 | NPC91895 |
Remote Similarity | 0.6957 | NPC250361 |
Remote Similarity | 0.6954 | NPC469975 |
Remote Similarity | 0.6954 | NPC216713 |
Remote Similarity | 0.6951 | NPC471322 |
Remote Similarity | 0.6949 | NPC41257 |
Remote Similarity | 0.6949 | NPC206819 |
Remote Similarity | 0.6949 | NPC318065 |
Remote Similarity | 0.6946 | NPC150259 |
Remote Similarity | 0.6944 | NPC478183 |
Remote Similarity | 0.6944 | NPC56233 |
Remote Similarity | 0.6933 | NPC473587 |
Remote Similarity | 0.6932 | NPC476464 |
Remote Similarity | 0.6919 | NPC316069 |
Remote Similarity | 0.6914 | NPC232798 |
Remote Similarity | 0.6914 | NPC138842 |
Remote Similarity | 0.6903 | NPC84268 |
Remote Similarity | 0.6894 | NPC245244 |
Remote Similarity | 0.6894 | NPC146373 |
Remote Similarity | 0.6894 | NPC166424 |
Remote Similarity | 0.689 | NPC475428 |
Remote Similarity | 0.6879 | NPC21605 |
Remote Similarity | 0.6879 | NPC91958 |
Remote Similarity | 0.6872 | NPC282231 |
Remote Similarity | 0.6871 | NPC473762 |
Remote Similarity | 0.6868 | NPC32534 |
Remote Similarity | 0.6868 | NPC164664 |
Remote Similarity | 0.6848 | NPC280297 |
Remote Similarity | 0.6848 | NPC179365 |
Remote Similarity | 0.6848 | NPC475450 |
Remote Similarity | 0.684 | NPC69843 |
Remote Similarity | 0.6839 | NPC188821 |
Remote Similarity | 0.6839 | NPC474180 |
Remote Similarity | 0.6836 | NPC469785 |
Remote Similarity | 0.6826 | NPC296437 |
Remote Similarity | 0.6816 | NPC279918 |
Remote Similarity | 0.6816 | NPC229173 |
Remote Similarity | 0.6813 | NPC278874 |
Remote Similarity | 0.6805 | NPC169433 |
Remote Similarity | 0.6798 | NPC54981 |
Remote Similarity | 0.6798 | NPC469762 |
Remote Similarity | 0.6793 | NPC477611 |
Remote Similarity | 0.6792 | NPC156003 |
Remote Similarity | 0.6788 | NPC324149 |
Remote Similarity | 0.6772 | NPC143603 |
Remote Similarity | 0.6763 | NPC285731 |
Remote Similarity | 0.676 | NPC474880 |
Remote Similarity | 0.676 | NPC221786 |
Remote Similarity | 0.676 | NPC475990 |
Remote Similarity | 0.6758 | NPC474561 |
Remote Similarity | 0.6758 | NPC49954 |
Remote Similarity | 0.6757 | NPC297034 |
Remote Similarity | 0.6753 | NPC326422 |
Remote Similarity | 0.6745 | NPC107160 |
Remote Similarity | 0.6744 | NPC20144 |
Remote Similarity | 0.674 | NPC311276 |
Remote Similarity | 0.6739 | NPC476686 |
Remote Similarity | 0.6739 | NPC476688 |
Remote Similarity | 0.6739 | NPC105758 |
Remote Similarity | 0.6738 | NPC12649 |
Molecular Weight   | 235.11 |
ALogP   | 0.0191 |
MLogP   | 2.78 |
XLogP   | 4.358 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 41.57 |
RO5 Violation   | 0 |