NPASS drugs

Drug Information

Drug ID:	NPD420
Drug Name:	IO-21
Molecular Formula:	C10H8N6
Canonical SMILES:	c1nc(cc(n1)n1cccn1)n1cccn1
Standard InCHI:	InChI=1S/C10H8N6/c1-3-13-15(5-1)9-7-10(12-8-11-9)16-6-2-4-14-16/h1-8H
Standard InCHIKey:	ITORZLJASZQARK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD420

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	15261
0.1-0.2	12078
0.2-0.3	1773
0.3-0.4	1352
0.4-0.5	333
0.5-0.6	83
0.6-0.7	9
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	0.7387	NPC326364
Remote Similarity	0.6949	NPC476128
Remote Similarity	0.6835	NPC321929
Remote Similarity	0.6769	NPC68938
Remote Similarity	0.6378	NPC222061
Remote Similarity	0.6369	NPC321393
Remote Similarity	0.6279	NPC27699
Remote Similarity	0.6063	NPC174114
Remote Similarity	0.6063	NPC87981
Remote Similarity	0.6053	NPC197068
Remote Similarity	0.5924	NPC207633
Remote Similarity	0.5923	NPC18335
Remote Similarity	0.5879	NPC125659
Remote Similarity	0.5879	NPC168702
Remote Similarity	0.5782	NPC57279
Remote Similarity	0.5758	NPC163105
Remote Similarity	0.5704	NPC312187
Remote Similarity	0.5704	NPC4837
Remote Similarity	0.5649	NPC75844

Drug Structure

External Identifiers

TTD	DIB010265
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	212.08
ALogP	0.0264
MLogP	1.9
XLogP	0.935
HDA	6
HBD	0
Rotatable Bonds	2
TPSA	60.38
RO5 Violation	0