NPASS drugs

Drug Information

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

Structural Similarity Between NPASS Natural Products and NPD950

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.

Range	Similarity Score Range
0-0.1	196
0.1-0.2	1507
0.2-0.3	8508
0.3-0.4	4011
0.4-0.5	9372
0.5-0.6	6604
0.6-0.7	653
0.7-0.8	39
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

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

Drug Structure

External Identifiers

TTD	DCL000632
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23644561
ChEBI
CAS Number

Drug Properties

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