NPASS drugs

Drug Information

Drug ID:	NPD9361
Drug Name:
Molecular Formula:	C8H10N6
Canonical SMILES:	NN=c1[nH][nH]c(=NN)c2c1cccc2
Standard InCHI:	InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)
Standard InCHIKey:	VQKLRVZQQYVIJW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9361

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	385
0.1-0.2	3783
0.2-0.3	11263
0.3-0.4	12247
0.4-0.5	2742
0.5-0.6	378
0.6-0.7	89
0.7-0.8	3
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	0.7475	NPC322040
Intermediate Similarity	0.7292	NPC258046
Intermediate Similarity	0.7158	NPC104070
Remote Similarity	0.6966	NPC219246
Remote Similarity	0.6882	NPC98269
Remote Similarity	0.6882	NPC325662
Remote Similarity	0.6804	NPC119677
Remote Similarity	0.6778	NPC229235
Remote Similarity	0.6731	NPC329430
Remote Similarity	0.6635	NPC469330
Remote Similarity	0.6632	NPC12857
Remote Similarity	0.6602	NPC470926
Remote Similarity	0.6566	NPC169016
Remote Similarity	0.6559	NPC113000
Remote Similarity	0.6559	NPC112609
Remote Similarity	0.6559	NPC122327
Remote Similarity	0.6559	NPC299134
Remote Similarity	0.6552	NPC71009
Remote Similarity	0.6538	NPC108800
Remote Similarity	0.6505	NPC191444
Remote Similarity	0.6489	NPC276699
Remote Similarity	0.6489	NPC98976
Remote Similarity	0.6476	NPC7067
Remote Similarity	0.646	NPC302790
Remote Similarity	0.6452	NPC244738
Remote Similarity	0.6437	NPC310758
Remote Similarity	0.6437	NPC238023
Remote Similarity	0.6421	NPC271642
Remote Similarity	0.6421	NPC139658
Remote Similarity	0.6415	NPC108339
Remote Similarity	0.6408	NPC176858
Remote Similarity	0.6404	NPC291066
Remote Similarity	0.6373	NPC473031
Remote Similarity	0.6364	NPC66517
Remote Similarity	0.6356	NPC317031
Remote Similarity	0.6355	NPC471319
Remote Similarity	0.6355	NPC471320
Remote Similarity	0.6354	NPC290638
Remote Similarity	0.6311	NPC30445
Remote Similarity	0.6304	NPC200936
Remote Similarity	0.6292	NPC21211
Remote Similarity	0.625	NPC470877
Remote Similarity	0.6222	NPC155172
Remote Similarity	0.6214	NPC60408
Remote Similarity	0.619	NPC159178
Remote Similarity	0.619	NPC74936
Remote Similarity	0.619	NPC141139
Remote Similarity	0.619	NPC471307
Remote Similarity	0.619	NPC78041
Remote Similarity	0.619	NPC121872
Remote Similarity	0.619	NPC209764
Remote Similarity	0.6186	NPC314141
Remote Similarity	0.617	NPC125144
Remote Similarity	0.617	NPC121708
Remote Similarity	0.6163	NPC198841
Remote Similarity	0.6162	NPC192623
Remote Similarity	0.6129	NPC213570
Remote Similarity	0.6129	NPC139416
Remote Similarity	0.6129	NPC246822
Remote Similarity	0.6117	NPC203076
Remote Similarity	0.6111	NPC113670
Remote Similarity	0.6111	NPC50266
Remote Similarity	0.6092	NPC300345
Remote Similarity	0.6092	NPC65873
Remote Similarity	0.6092	NPC212114
Remote Similarity	0.6092	NPC120441
Remote Similarity	0.6087	NPC6107
Remote Similarity	0.6082	NPC110264
Remote Similarity	0.6078	NPC133162
Remote Similarity	0.6071	NPC239854
Remote Similarity	0.6067	NPC246588
Remote Similarity	0.6067	NPC135924
Remote Similarity	0.6064	NPC251490
Remote Similarity	0.6064	NPC72670
Remote Similarity	0.6064	NPC263385
Remote Similarity	0.6058	NPC262295
Remote Similarity	0.6058	NPC471638
Remote Similarity	0.6047	NPC149436
Remote Similarity	0.6023	NPC114327
Remote Similarity	0.6023	NPC36357
Remote Similarity	0.6019	NPC471309
Remote Similarity	0.6	NPC39799
Remote Similarity	0.6	NPC111233
Remote Similarity	0.6	NPC22786
Remote Similarity	0.6	NPC158028
Remote Similarity	0.6	NPC226999
Remote Similarity	0.6	NPC280135
Remote Similarity	0.6	NPC29680
Remote Similarity	0.6	NPC87099
Remote Similarity	0.6	NPC1008
Remote Similarity	0.6	NPC135433
Remote Similarity	0.6	NPC193578
Remote Similarity	0.5981	NPC226438
Remote Similarity	0.5978	NPC113837
Remote Similarity	0.5978	NPC289915
Remote Similarity	0.5977	NPC269586
Remote Similarity	0.5968	NPC326232
Remote Similarity	0.5943	NPC173991
Remote Similarity	0.5938	NPC1901
Remote Similarity	0.5938	NPC54269
Remote Similarity	0.5934	NPC88566
Remote Similarity	0.5914	NPC267443
Remote Similarity	0.5897	NPC164802
Remote Similarity	0.5889	NPC54368
Remote Similarity	0.5889	NPC210849
Remote Similarity	0.5889	NPC248705
Remote Similarity	0.5889	NPC150196
Remote Similarity	0.5888	NPC78154
Remote Similarity	0.5888	NPC92689
Remote Similarity	0.5876	NPC96835
Remote Similarity	0.5876	NPC258492
Remote Similarity	0.587	NPC198023
Remote Similarity	0.587	NPC32312
Remote Similarity	0.5862	NPC277704
Remote Similarity	0.5854	NPC313449
Remote Similarity	0.5849	NPC12429
Remote Similarity	0.5847	NPC172046
Remote Similarity	0.5843	NPC8235
Remote Similarity	0.5833	NPC245259
Remote Similarity	0.5825	NPC146703
Remote Similarity	0.5824	NPC200745
Remote Similarity	0.582	NPC288232
Remote Similarity	0.5818	NPC303045
Remote Similarity	0.5818	NPC161972
Remote Similarity	0.5816	NPC307195
Remote Similarity	0.5812	NPC434
Remote Similarity	0.5812	NPC37584
Remote Similarity	0.5812	NPC79618
Remote Similarity	0.5806	NPC178527
Remote Similarity	0.5794	NPC273830
Remote Similarity	0.5789	NPC101165
Remote Similarity	0.5789	NPC473206
Remote Similarity	0.5778	NPC169110
Remote Similarity	0.5778	NPC147062
Remote Similarity	0.5766	NPC25565
Remote Similarity	0.5761	NPC45756
Remote Similarity	0.576	NPC143603
Remote Similarity	0.5755	NPC17497
Remote Similarity	0.5755	NPC305602
Remote Similarity	0.5752	NPC323726
Remote Similarity	0.5741	NPC172128
Remote Similarity	0.5741	NPC316108
Remote Similarity	0.5738	NPC205652
Remote Similarity	0.5728	NPC14326
Remote Similarity	0.5725	NPC313722
Remote Similarity	0.5714	NPC282398
Remote Similarity	0.5714	NPC473501
Remote Similarity	0.5714	NPC475439
Remote Similarity	0.5714	NPC311242
Remote Similarity	0.57	NPC249018
Remote Similarity	0.57	NPC3190
Remote Similarity	0.569	NPC275467
Remote Similarity	0.569	NPC469974
Remote Similarity	0.5686	NPC309279
Remote Similarity	0.568	NPC264580
Remote Similarity	0.5673	NPC474088
Remote Similarity	0.5667	NPC64270
Remote Similarity	0.5657	NPC301874
Remote Similarity	0.5656	NPC187036
Remote Similarity	0.5652	NPC291610
Remote Similarity	0.5644	NPC245896
Remote Similarity	0.5644	NPC66270
Remote Similarity	0.5644	NPC255345
Remote Similarity	0.5641	NPC474695
Remote Similarity	0.5638	NPC36440
Remote Similarity	0.5635	NPC91958
Remote Similarity	0.5631	NPC231986
Remote Similarity	0.561	NPC470550
Remote Similarity	0.5607	NPC198747
Remote Similarity	0.5603	NPC202613
Remote Similarity	0.5603	NPC471317
Remote Similarity	0.5603	NPC471310
Remote Similarity	0.56	NPC148140

Drug Structure

External Identifiers

TTD	DIB000474
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	190.10
ALogP	-2.1442
MLogP	1.68
XLogP	1.2
HDA	6
HBD	4
Rotatable Bonds	2
TPSA	100.82
RO5 Violation	0