NPASS drugs

Drug Information

Drug ID:	NPD163
Drug Name:
Molecular Formula:	C10H10N6O2
Canonical SMILES:	O=N(=O)c1cnc(n1C)/C=C/c1cc[nH]c(=N)n1
Standard InCHI:	InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+
Standard InCHIKey:	LHIALLMPKJMSIQ-NSCUHMNNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD163

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	2340
0.1-0.2	23743
0.2-0.3	3270
0.3-0.4	1216
0.4-0.5	238
0.5-0.6	72
0.6-0.7	10
0.7-0.8	1
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	0.7217	NPC332382
Remote Similarity	0.6909	NPC190949
Remote Similarity	0.6311	NPC187191
Remote Similarity	0.6311	NPC326248
Remote Similarity	0.6273	NPC237936
Remote Similarity	0.624	NPC155498
Remote Similarity	0.6167	NPC9639
Remote Similarity	0.6129	NPC273327
Remote Similarity	0.608	NPC111132
Remote Similarity	0.6031	NPC327613
Remote Similarity	0.6015	NPC68938
Remote Similarity	0.5957	NPC243319
Remote Similarity	0.5733	NPC8590
Remote Similarity	0.5691	NPC51000
Remote Similarity	0.5659	NPC476099
Remote Similarity	0.563	NPC63433
Remote Similarity	0.5621	NPC197068

Drug Structure

External Identifiers

TTD	DIB010962
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.09
ALogP	0.2668
MLogP	1.68
XLogP	0.592
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	109.2
RO5 Violation	0