NPASS drugs

Drug Information

Drug ID:	NPD8582
Drug Name:
Molecular Formula:	C4H6N2O2
Canonical SMILES:	NCc1cc(no1)O
Standard InCHI:	InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
Standard InCHIKey:	ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8582

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	182
0.1-0.2	9430
0.2-0.3	17270
0.3-0.4	3869
0.4-0.5	136
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
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
Remote Similarity	0.6593	NPC314788
Remote Similarity	0.5987	NPC264400

Drug Structure

External Identifiers

TTD	DNC000971; DNC000490
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4266
ChEBI
CAS Number

Drug Properties

Molecular Weight	114.04
ALogP	-1.3527
MLogP	1.46
XLogP	-0.592
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	72.28
RO5 Violation	0