NPASS drugs

Drug Information

Drug ID:	NPD579
Drug Name:
Molecular Formula:	C11H16N4O2
Canonical SMILES:	CCCn1c(=O)n(CCC)c2c(c1=O)nc[nH]2
Standard InCHI:	InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
Standard InCHIKey:	MJVIGUCNSRXAFO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD579

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	2646
0.1-0.2	23358
0.2-0.3	2854
0.3-0.4	1581
0.4-0.5	272
0.5-0.6	134
0.6-0.7	25
0.7-0.8	9
0.8-0.85	4
0.85-0.9	5
0.9-0.95	1
0.95-1	1

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	0.9561	NPC252603
High Similarity	0.9211	NPC148385
High Similarity	0.887	NPC256849
High Similarity	0.8814	NPC158847
High Similarity	0.8729	NPC278549
High Similarity	0.8607	NPC109322
High Similarity	0.8537	NPC180493
Intermediate Similarity	0.839	NPC303899
Intermediate Similarity	0.8261	NPC476099
Intermediate Similarity	0.8167	NPC199790
Intermediate Similarity	0.8067	NPC47936
Intermediate Similarity	0.775	NPC75131
Intermediate Similarity	0.7647	NPC476562
Intermediate Similarity	0.7536	NPC167285
Intermediate Similarity	0.7536	NPC226184
Intermediate Similarity	0.7536	NPC76544
Intermediate Similarity	0.7479	NPC476561
Intermediate Similarity	0.7329	NPC321052
Intermediate Similarity	0.7259	NPC246193
Intermediate Similarity	0.7087	NPC41958
Remote Similarity	0.68	NPC18335
Remote Similarity	0.6667	NPC312187
Remote Similarity	0.6667	NPC57279
Remote Similarity	0.6667	NPC4837
Remote Similarity	0.6515	NPC313547
Remote Similarity	0.6493	NPC68938
Remote Similarity	0.6484	NPC119133
Remote Similarity	0.648	NPC293163
Remote Similarity	0.6475	NPC51000
Remote Similarity	0.6457	NPC59314
Remote Similarity	0.6429	NPC87981
Remote Similarity	0.6429	NPC174114
Remote Similarity	0.6408	NPC104011
Remote Similarity	0.6405	NPC326694
Remote Similarity	0.6312	NPC144223
Remote Similarity	0.629	NPC9639
Remote Similarity	0.6279	NPC476564
Remote Similarity	0.6269	NPC327613
Remote Similarity	0.625	NPC189314
Remote Similarity	0.6231	NPC155498
Remote Similarity	0.6202	NPC10466
Remote Similarity	0.6181	NPC287876
Remote Similarity	0.6111	NPC14330
Remote Similarity	0.6077	NPC111132
Remote Similarity	0.6038	NPC60537
Remote Similarity	0.5973	NPC320818
Remote Similarity	0.5944	NPC15566
Remote Similarity	0.5935	NPC197068
Remote Similarity	0.5929	NPC327579
Remote Similarity	0.5921	NPC286696
Remote Similarity	0.5921	NPC317821
Remote Similarity	0.5894	NPC33996
Remote Similarity	0.5855	NPC129756
Remote Similarity	0.5817	NPC185903
Remote Similarity	0.5817	NPC209525
Remote Similarity	0.5817	NPC161659
Remote Similarity	0.5814	NPC320256
Remote Similarity	0.5811	NPC25465
Remote Similarity	0.5802	NPC187191
Remote Similarity	0.5802	NPC472833
Remote Similarity	0.5802	NPC326248
Remote Similarity	0.5743	NPC243319
Remote Similarity	0.5742	NPC314152
Remote Similarity	0.5742	NPC229974
Remote Similarity	0.5732	NPC189068
Remote Similarity	0.5732	NPC327477
Remote Similarity	0.5724	NPC237812
Remote Similarity	0.5724	NPC248007
Remote Similarity	0.5724	NPC18223
Remote Similarity	0.5714	NPC325906
Remote Similarity	0.5705	NPC235501
Remote Similarity	0.5697	NPC18308
Remote Similarity	0.5697	NPC472832
Remote Similarity	0.5696	NPC219313
Remote Similarity	0.5696	NPC309832
Remote Similarity	0.5671	NPC239737
Remote Similarity	0.5669	NPC21448
Remote Similarity	0.5669	NPC156461
Remote Similarity	0.5669	NPC107374
Remote Similarity	0.5655	NPC324484
Remote Similarity	0.5649	NPC210947
Remote Similarity	0.5649	NPC296437
Remote Similarity	0.5641	NPC8590
Remote Similarity	0.5636	NPC195140
Remote Similarity	0.5633	NPC164665
Remote Similarity	0.5625	NPC136349
Remote Similarity	0.5617	NPC328479
Remote Similarity	0.5613	NPC470266
Remote Similarity	0.5605	NPC217656

Drug Structure

External Identifiers

TTD	DIB006018
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	169317
ChEBI
CAS Number

Drug Properties

Molecular Weight	236.13
ALogP	-1.6218
MLogP	2.01
XLogP	0.698
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	69.3
RO5 Violation	0