NPASS drugs

Drug Information

Drug ID:	NPD8837
Drug Name:
Molecular Formula:	C5H5N5O
Canonical SMILES:	N=c1nc(O)c2c([nH]1)[nH]cn2
Standard InCHI:	InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Standard InCHIKey:	UYTPUPDQBNUYGX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8837

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	14497
0.1-0.2	12578
0.2-0.3	2563
0.3-0.4	964
0.4-0.5	129
0.5-0.6	90
0.6-0.7	46
0.7-0.8	15
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
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	NPC59314
High Similarity	0.9684	NPC293163
High Similarity	0.9223	NPC41958
High Similarity	0.8878	NPC320256
High Similarity	0.8598	NPC313547
Intermediate Similarity	0.8286	NPC119133
Intermediate Similarity	0.82	NPC51000
Intermediate Similarity	0.8053	NPC327579
Intermediate Similarity	0.7925	NPC10466
Intermediate Similarity	0.775	NPC14330
Intermediate Similarity	0.7686	NPC287876
Intermediate Similarity	0.7523	NPC476099
Intermediate Similarity	0.7414	NPC278549
Intermediate Similarity	0.7391	NPC63433
Intermediate Similarity	0.7345	NPC312187
Intermediate Similarity	0.7345	NPC4837
Intermediate Similarity	0.7265	NPC240084
Intermediate Similarity	0.7207	NPC18335
Intermediate Similarity	0.7165	NPC262926
Intermediate Similarity	0.7155	NPC327613
Intermediate Similarity	0.7115	NPC290449
Intermediate Similarity	0.7109	NPC61198
Intermediate Similarity	0.7054	NPC476562
Remote Similarity	0.6967	NPC5707
Remote Similarity	0.6949	NPC148385
Remote Similarity	0.6944	NPC9639
Remote Similarity	0.6875	NPC324009
Remote Similarity	0.6875	NPC57279
Remote Similarity	0.6875	NPC476561
Remote Similarity	0.6864	NPC199790
Remote Similarity	0.6855	NPC248007
Remote Similarity	0.685	NPC246193
Remote Similarity	0.6842	NPC186619
Remote Similarity	0.6822	NPC319221
Remote Similarity	0.6746	NPC144223
Remote Similarity	0.6741	NPC251233
Remote Similarity	0.6741	NPC318590
Remote Similarity	0.6741	NPC211820
Remote Similarity	0.6721	NPC252603
Remote Similarity	0.6691	NPC274384
Remote Similarity	0.6691	NPC89147
Remote Similarity	0.6691	NPC177169
Remote Similarity	0.6691	NPC317746
Remote Similarity	0.6642	NPC64705
Remote Similarity	0.6642	NPC232408
Remote Similarity	0.6613	NPC139776
Remote Similarity	0.661	NPC47936
Remote Similarity	0.6557	NPC189314
Remote Similarity	0.6557	NPC68938
Remote Similarity	0.6544	NPC8590
Remote Similarity	0.6522	NPC111132
Remote Similarity	0.6491	NPC87981
Remote Similarity	0.6491	NPC174114
Remote Similarity	0.6466	NPC476564
Remote Similarity	0.6466	NPC320818
Remote Similarity	0.6457	NPC15566
Remote Similarity	0.6435	NPC273327
Remote Similarity	0.641	NPC155498
Remote Similarity	0.6371	NPC158847
Remote Similarity	0.637	NPC30326
Remote Similarity	0.6357	NPC180462
Remote Similarity	0.6336	NPC243319
Remote Similarity	0.6304	NPC315642
Remote Similarity	0.6304	NPC74306
Remote Similarity	0.6303	NPC75131
Remote Similarity	0.6045	NPC235501
Remote Similarity	0.6043	NPC185903
Remote Similarity	0.6026	NPC14590
Remote Similarity	0.6	NPC109322
Remote Similarity	0.597	NPC104011
Remote Similarity	0.5968	NPC256849
Remote Similarity	0.5954	NPC180493
Remote Similarity	0.5942	NPC18223
Remote Similarity	0.5942	NPC237812
Remote Similarity	0.5932	NPC326248
Remote Similarity	0.5932	NPC187191
Remote Similarity	0.5929	NPC286696
Remote Similarity	0.5929	NPC317821
Remote Similarity	0.5857	NPC129756
Remote Similarity	0.584	NPC303899
Remote Similarity	0.5797	NPC327941
Remote Similarity	0.5786	NPC33996
Remote Similarity	0.5782	NPC150853
Remote Similarity	0.5764	NPC21448
Remote Similarity	0.5764	NPC156461
Remote Similarity	0.5764	NPC107374
Remote Similarity	0.5734	NPC229974
Remote Similarity	0.5724	NPC164665
Remote Similarity	0.5724	NPC189068
Remote Similarity	0.5724	NPC327477
Remote Similarity	0.5714	NPC314646
Remote Similarity	0.5704	NPC161659
Remote Similarity	0.5704	NPC209525
Remote Similarity	0.5701	NPC237936
Remote Similarity	0.5693	NPC25465
Remote Similarity	0.5685	NPC219313
Remote Similarity	0.5685	NPC269827
Remote Similarity	0.5685	NPC309832
Remote Similarity	0.5674	NPC62151
Remote Similarity	0.5655	NPC174020
Remote Similarity	0.5625	NPC314152
Remote Similarity	0.5608	NPC136349
Remote Similarity	0.56	NPC321052
Remote Similarity	0.56	NPC328479
Remote Similarity	0.56	NPC282531

Drug Structure

External Identifiers

TTD	DNC000709
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	764
ChEBI
CAS Number

Drug Properties

Molecular Weight	151.05
ALogP	-1.1064
MLogP	1.35
XLogP	-0.498
HDA	6
HBD	4
Rotatable Bonds	1
TPSA	97.15
RO5 Violation	0