Drug ID:   | NPD950 |
Drug Name:   | |
Molecular Formula:   | C13H11N3O2 |
Canonical SMILES:   | COc1cc2/C(=C/C3C=NC=N3)/C(=Nc2cc1)O |
Standard InCHI:   | InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-8H,1H3,(H,16,17)/b11-4- |
Standard InCHIKey:   | KKGJVFQBVRACGR-WCIBSUBMSA-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 | 0.7778 | NPC235628 |
Intermediate Similarity | 0.7569 | NPC289330 |
Intermediate Similarity | 0.7569 | NPC160120 |
Intermediate Similarity | 0.7569 | NPC17388 |
Intermediate Similarity | 0.7569 | NPC471308 |
Intermediate Similarity | 0.7569 | NPC53596 |
Intermediate Similarity | 0.753 | NPC70172 |
Intermediate Similarity | 0.7447 | NPC264782 |
Intermediate Similarity | 0.7415 | NPC471314 |
Intermediate Similarity | 0.7415 | NPC471315 |
Intermediate Similarity | 0.7407 | NPC219383 |
Intermediate Similarity | 0.7378 | NPC10875 |
Intermediate Similarity | 0.7378 | NPC10730 |
Intermediate Similarity | 0.7368 | NPC313466 |
Intermediate Similarity | 0.7305 | NPC230942 |
Intermediate Similarity | 0.7305 | NPC315498 |
Intermediate Similarity | 0.7251 | NPC85482 |
Intermediate Similarity | 0.72 | NPC265383 |
Intermediate Similarity | 0.7172 | NPC147957 |
Intermediate Similarity | 0.7159 | NPC260118 |
Intermediate Similarity | 0.7119 | NPC192939 |
Intermediate Similarity | 0.7119 | NPC215747 |
Intermediate Similarity | 0.7111 | NPC217294 |
Intermediate Similarity | 0.7107 | NPC314113 |
Intermediate Similarity | 0.7097 | NPC93882 |
Intermediate Similarity | 0.7097 | NPC130595 |
Intermediate Similarity | 0.7079 | NPC119579 |
Intermediate Similarity | 0.7051 | NPC313737 |
Intermediate Similarity | 0.7051 | NPC285078 |
Intermediate Similarity | 0.7051 | NPC6854 |
Intermediate Similarity | 0.7045 | NPC316161 |
Intermediate Similarity | 0.7041 | NPC306366 |
Intermediate Similarity | 0.7039 | NPC28425 |
Intermediate Similarity | 0.7025 | NPC166667 |
Intermediate Similarity | 0.7022 | NPC311936 |
Intermediate Similarity | 0.7022 | NPC98197 |
Intermediate Similarity | 0.7013 | NPC471306 |
Intermediate Similarity | 0.7013 | NPC471321 |
Intermediate Similarity | 0.7006 | NPC218530 |
Remote Similarity | 0.6994 | NPC477888 |
Remote Similarity | 0.6978 | NPC296742 |
Remote Similarity | 0.6974 | NPC95733 |
Remote Similarity | 0.6974 | NPC62101 |
Remote Similarity | 0.6961 | NPC69213 |
Remote Similarity | 0.6961 | NPC219170 |
Remote Similarity | 0.6961 | NPC180253 |
Remote Similarity | 0.6957 | NPC203972 |
Remote Similarity | 0.6947 | NPC329708 |
Remote Similarity | 0.6947 | NPC118832 |
Remote Similarity | 0.6947 | NPC47059 |
Remote Similarity | 0.6947 | NPC165349 |
Remote Similarity | 0.6947 | NPC264166 |
Remote Similarity | 0.6947 | NPC274291 |
Remote Similarity | 0.6944 | NPC276060 |
Remote Similarity | 0.6941 | NPC231862 |
Remote Similarity | 0.6931 | NPC474077 |
Remote Similarity | 0.6928 | NPC29477 |
Remote Similarity | 0.6923 | NPC308885 |
Remote Similarity | 0.6923 | NPC224293 |
Remote Similarity | 0.6923 | NPC255550 |
Remote Similarity | 0.6913 | NPC43275 |
Remote Similarity | 0.6908 | NPC211218 |
Remote Similarity | 0.6901 | NPC76327 |
Remote Similarity | 0.6893 | NPC228040 |
Remote Similarity | 0.6885 | NPC174629 |
Remote Similarity | 0.6885 | NPC112676 |
Remote Similarity | 0.6865 | NPC307963 |
Remote Similarity | 0.6857 | NPC310894 |
Remote Similarity | 0.6839 | NPC153990 |
Remote Similarity | 0.6836 | NPC168153 |
Remote Similarity | 0.6831 | NPC22928 |
Remote Similarity | 0.6821 | NPC204179 |
Remote Similarity | 0.6802 | NPC57105 |
Remote Similarity | 0.6802 | NPC177404 |
Remote Similarity | 0.6791 | NPC251090 |
Remote Similarity | 0.6774 | NPC301713 |
Remote Similarity | 0.677 | NPC471316 |
Remote Similarity | 0.677 | NPC254610 |
Remote Similarity | 0.674 | NPC176127 |
Remote Similarity | 0.6739 | NPC296527 |
Remote Similarity | 0.6738 | NPC29472 |
Remote Similarity | 0.6738 | NPC178681 |
Remote Similarity | 0.6731 | NPC251571 |
Remote Similarity | 0.6728 | NPC299583 |
Remote Similarity | 0.6712 | NPC166837 |
Remote Similarity | 0.6709 | NPC114102 |
Remote Similarity | 0.6708 | NPC126637 |
Remote Similarity | 0.6706 | NPC275027 |
Remote Similarity | 0.6703 | NPC76748 |
Remote Similarity | 0.6701 | NPC193238 |
Remote Similarity | 0.6688 | NPC469977 |
Remote Similarity | 0.6688 | NPC155838 |
Remote Similarity | 0.6685 | NPC66083 |
Remote Similarity | 0.6667 | NPC28510 |
Remote Similarity | 0.6667 | NPC214869 |
Remote Similarity | 0.6667 | NPC312770 |
Remote Similarity | 0.6667 | NPC160607 |
Remote Similarity | 0.6667 | NPC41473 |
Remote Similarity | 0.6667 | NPC204848 |
Remote Similarity | 0.6667 | NPC14600 |
Remote Similarity | 0.6667 | NPC313886 |
Remote Similarity | 0.6667 | NPC92111 |
Remote Similarity | 0.6649 | NPC472111 |
Remote Similarity | 0.6647 | NPC52475 |
Remote Similarity | 0.6646 | NPC195749 |
Remote Similarity | 0.6646 | NPC35961 |
Remote Similarity | 0.6646 | NPC52029 |
Remote Similarity | 0.6645 | NPC325013 |
Remote Similarity | 0.6645 | NPC41801 |
Remote Similarity | 0.6645 | NPC263835 |
Remote Similarity | 0.6644 | NPC222982 |
Remote Similarity | 0.6644 | NPC303370 |
Remote Similarity | 0.6633 | NPC168250 |
Remote Similarity | 0.6631 | NPC204970 |
Remote Similarity | 0.6631 | NPC294244 |
Remote Similarity | 0.6629 | NPC225381 |
Remote Similarity | 0.6626 | NPC296898 |
Remote Similarity | 0.6621 | NPC146530 |
Remote Similarity | 0.6609 | NPC72291 |
Remote Similarity | 0.6608 | NPC18614 |
Remote Similarity | 0.6601 | NPC183262 |
Remote Similarity | 0.66 | NPC258992 |
Remote Similarity | 0.6599 | NPC21890 |
Remote Similarity | 0.6593 | NPC270301 |
Remote Similarity | 0.6591 | NPC127362 |
Remote Similarity | 0.6591 | NPC314861 |
Remote Similarity | 0.6588 | NPC184161 |
Remote Similarity | 0.6587 | NPC5462 |
Remote Similarity | 0.6585 | NPC77572 |
Remote Similarity | 0.6582 | NPC226662 |
Remote Similarity | 0.6579 | NPC272706 |
Remote Similarity | 0.6577 | NPC470550 |
Remote Similarity | 0.6571 | NPC118511 |
Remote Similarity | 0.657 | NPC315257 |
Remote Similarity | 0.6562 | NPC471953 |
Remote Similarity | 0.6561 | NPC198401 |
Remote Similarity | 0.6557 | NPC469831 |
Remote Similarity | 0.6556 | NPC323948 |
Remote Similarity | 0.6552 | NPC93653 |
Remote Similarity | 0.655 | NPC26872 |
Remote Similarity | 0.6545 | NPC470090 |
Remote Similarity | 0.6543 | NPC237227 |
Remote Similarity | 0.6541 | NPC470706 |
Remote Similarity | 0.6522 | NPC184437 |
Remote Similarity | 0.6522 | NPC62069 |
Remote Similarity | 0.6519 | NPC157740 |
Remote Similarity | 0.6519 | NPC186898 |
Remote Similarity | 0.6519 | NPC9475 |
Remote Similarity | 0.6519 | NPC191302 |
Remote Similarity | 0.6519 | NPC99798 |
Remote Similarity | 0.6514 | NPC329837 |
Remote Similarity | 0.6513 | NPC5932 |
Remote Similarity | 0.6507 | NPC309982 |
Remote Similarity | 0.6503 | NPC28368 |
Remote Similarity | 0.6497 | NPC19555 |
Remote Similarity | 0.6492 | NPC77555 |
Remote Similarity | 0.6491 | NPC13397 |
Remote Similarity | 0.6488 | NPC472100 |
Remote Similarity | 0.6486 | NPC314002 |
Remote Similarity | 0.6486 | NPC42591 |
Remote Similarity | 0.6485 | NPC212850 |
Remote Similarity | 0.6485 | NPC477838 |
Remote Similarity | 0.6485 | NPC83289 |
Remote Similarity | 0.6485 | NPC477837 |
Remote Similarity | 0.6485 | NPC189724 |
Remote Similarity | 0.6478 | NPC246974 |
Remote Similarity | 0.6478 | NPC147247 |
Remote Similarity | 0.6471 | NPC256369 |
Remote Similarity | 0.6467 | NPC118202 |
Remote Similarity | 0.6463 | NPC255721 |
Remote Similarity | 0.6462 | NPC159101 |
Remote Similarity | 0.6462 | NPC475774 |
Remote Similarity | 0.6456 | NPC251466 |
Remote Similarity | 0.6456 | NPC156944 |
Remote Similarity | 0.6453 | NPC127402 |
Remote Similarity | 0.6447 | NPC16249 |
Remote Similarity | 0.6441 | NPC24954 |
Remote Similarity | 0.6438 | NPC37584 |
Remote Similarity | 0.6437 | NPC26850 |
Remote Similarity | 0.6433 | NPC300955 |
Remote Similarity | 0.6433 | NPC40209 |
Remote Similarity | 0.6432 | NPC204717 |
Remote Similarity | 0.6429 | NPC315631 |
Remote Similarity | 0.6424 | NPC317254 |
Remote Similarity | 0.642 | NPC169766 |
Remote Similarity | 0.642 | NPC475983 |
Remote Similarity | 0.642 | NPC69360 |
Remote Similarity | 0.6419 | NPC9336 |
Remote Similarity | 0.6418 | NPC478074 |
Remote Similarity | 0.6418 | NPC266931 |
Remote Similarity | 0.6415 | NPC291449 |
Remote Similarity | 0.6415 | NPC41331 |
Remote Similarity | 0.6412 | NPC277857 |
Remote Similarity | 0.6412 | NPC115144 |
Remote Similarity | 0.6409 | NPC312872 |
Remote Similarity | 0.6406 | NPC224928 |
Remote Similarity | 0.64 | NPC103250 |
Remote Similarity | 0.64 | NPC291359 |
Remote Similarity | 0.6398 | NPC476570 |
Remote Similarity | 0.6395 | NPC97811 |
Molecular Weight   | 241.09 |
ALogP   | -0.7329 |
MLogP   | 2.34 |
XLogP   | 1.2 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 66.54 |
RO5 Violation   | 0 |