NPASS drugs

Drug Information

Drug ID:	NPD8829
Drug Name:
Molecular Formula:	C5H4N4O2
Canonical SMILES:	Oc1nc(O)c2c(n1)[nH]cn2
Standard InCHI:	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Standard InCHIKey:	LRFVTYWOQMYALW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8829

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	10339
0.1-0.2	16565
0.2-0.3	2144
0.3-0.4	1497
0.4-0.5	163
0.5-0.6	92
0.6-0.7	64
0.7-0.8	18
0.8-0.85	3
0.85-0.9	1
0.9-0.95	2
0.95-1	2

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
High Similarity	1.0	NPC287876
High Similarity	0.9916	NPC14330
High Similarity	0.925	NPC5707
High Similarity	0.9098	NPC248007
High Similarity	0.8852	NPC139776
Intermediate Similarity	0.8333	NPC4837
Intermediate Similarity	0.8333	NPC312187
Intermediate Similarity	0.8067	NPC18335
Intermediate Similarity	0.7895	NPC246193
Intermediate Similarity	0.7731	NPC293163
Intermediate Similarity	0.7686	NPC59314
Intermediate Similarity	0.7647	NPC57279
Intermediate Similarity	0.7623	NPC476564
Intermediate Similarity	0.74	NPC52238
Intermediate Similarity	0.7385	NPC68938
Intermediate Similarity	0.7385	NPC189314
Intermediate Similarity	0.7377	NPC174114
Intermediate Similarity	0.7377	NPC87981
Intermediate Similarity	0.7351	NPC313754
Intermediate Similarity	0.7351	NPC54320
Intermediate Similarity	0.7351	NPC311197
Intermediate Similarity	0.7344	NPC41958
Intermediate Similarity	0.7154	NPC313547
Intermediate Similarity	0.7131	NPC320256
Intermediate Similarity	0.7025	NPC261595
Intermediate Similarity	0.7	NPC104011
Remote Similarity	0.6981	NPC321458
Remote Similarity	0.6981	NPC324033
Remote Similarity	0.6929	NPC476099
Remote Similarity	0.6806	NPC321929
Remote Similarity	0.6803	NPC317821
Remote Similarity	0.6797	NPC476562
Remote Similarity	0.6741	NPC240084
Remote Similarity	0.6735	NPC129756
Remote Similarity	0.6727	NPC164845
Remote Similarity	0.6689	NPC164665
Remote Similarity	0.6667	NPC33996
Remote Similarity	0.6641	NPC476561
Remote Similarity	0.6623	NPC150853
Remote Similarity	0.6623	NPC156461
Remote Similarity	0.6623	NPC21448
Remote Similarity	0.6623	NPC107374
Remote Similarity	0.6615	NPC119133
Remote Similarity	0.66	NPC229974
Remote Similarity	0.6579	NPC189068
Remote Similarity	0.6577	NPC161659
Remote Similarity	0.6577	NPC209525
Remote Similarity	0.6536	NPC219313
Remote Similarity	0.6536	NPC309832
Remote Similarity	0.6536	NPC269827
Remote Similarity	0.6522	NPC327579
Remote Similarity	0.6496	NPC278549
Remote Similarity	0.649	NPC314152
Remote Similarity	0.6471	NPC148385
Remote Similarity	0.6462	NPC10466
Remote Similarity	0.6452	NPC136349
Remote Similarity	0.6433	NPC328479
Remote Similarity	0.6403	NPC252603
Remote Similarity	0.6385	NPC75844
Remote Similarity	0.6375	NPC239737
Remote Similarity	0.6369	NPC85689
Remote Similarity	0.6369	NPC211025
Remote Similarity	0.6369	NPC185991
Remote Similarity	0.6364	NPC163105
Remote Similarity	0.6349	NPC51000
Remote Similarity	0.6335	NPC195140
Remote Similarity	0.6329	NPC472816
Remote Similarity	0.6329	NPC321814
Remote Similarity	0.6289	NPC164952
Remote Similarity	0.6289	NPC302778
Remote Similarity	0.6289	NPC212551
Remote Similarity	0.6289	NPC130586
Remote Similarity	0.6282	NPC121222
Remote Similarity	0.6272	NPC313897
Remote Similarity	0.6269	NPC27699
Remote Similarity	0.625	NPC174802
Remote Similarity	0.6232	NPC63433
Remote Similarity	0.6214	NPC158847
Remote Similarity	0.6211	NPC224076
Remote Similarity	0.6176	NPC329046
Remote Similarity	0.6173	NPC316618
Remote Similarity	0.6173	NPC226245
Remote Similarity	0.6173	NPC93365
Remote Similarity	0.6164	NPC161224
Remote Similarity	0.6159	NPC199790
Remote Similarity	0.6125	NPC207633
Remote Similarity	0.6102	NPC313514
Remote Similarity	0.6048	NPC324484
Remote Similarity	0.6043	NPC327613
Remote Similarity	0.6012	NPC325906
Remote Similarity	0.5988	NPC323091
Remote Similarity	0.5941	NPC290959
Remote Similarity	0.5921	NPC262926
Remote Similarity	0.5882	NPC61198
Remote Similarity	0.5854	NPC472834
Remote Similarity	0.5827	NPC47936
Remote Similarity	0.5789	NPC324009
Remote Similarity	0.5782	NPC109322
Remote Similarity	0.5779	NPC320818
Remote Similarity	0.5772	NPC144223
Remote Similarity	0.5771	NPC189261
Remote Similarity	0.5769	NPC296437
Remote Similarity	0.5752	NPC319221
Remote Similarity	0.5745	NPC256849
Remote Similarity	0.5745	NPC303899
Remote Similarity	0.5743	NPC180493
Remote Similarity	0.5734	NPC248627
Remote Similarity	0.5732	NPC470266
Remote Similarity	0.5723	NPC217656
Remote Similarity	0.5714	NPC326529
Remote Similarity	0.5696	NPC186619
Remote Similarity	0.5687	NPC89147
Remote Similarity	0.5687	NPC274384
Remote Similarity	0.5683	NPC75131
Remote Similarity	0.5682	NPC324198
Remote Similarity	0.5682	NPC319100
Remote Similarity	0.5682	NPC9639
Remote Similarity	0.568	NPC321393
Remote Similarity	0.5665	NPC326082
Remote Similarity	0.566	NPC476433
Remote Similarity	0.566	NPC476528
Remote Similarity	0.5625	NPC318590
Remote Similarity	0.5625	NPC476013
Remote Similarity	0.5625	NPC211820
Remote Similarity	0.5625	NPC476520
Remote Similarity	0.5625	NPC251233
Remote Similarity	0.5625	NPC476522
Remote Similarity	0.5625	NPC474986
Remote Similarity	0.5617	NPC476408

Drug Structure

External Identifiers

TTD	DCL000293
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1188
ChEBI
CAS Number

Drug Properties

Molecular Weight	152.03
ALogP	-1.341
MLogP	1.35
XLogP	-1.065
HDA	4
HBD	3
Rotatable Bonds	2
TPSA	94.92
RO5 Violation	0