NPASS drugs

Drug Information

Drug ID:	NPD9107
Drug Name:
Molecular Formula:	C6H8N2O2
Canonical SMILES:	Oc1noc2c1C[NH2+]CC2
Standard InCHI:	InChI=1S/C6H8N2O2/c9-6-4-3-7-2-1-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1
Standard InCHIKey:	SXXLKZCNJHJYFL-UHFFFAOYSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9107

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	158
0.1-0.2	3481
0.2-0.3	14893
0.3-0.4	10436
0.4-0.5	1884
0.5-0.6	36
0.6-0.7	2
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	0.6736	NPC314788
Remote Similarity	0.6352	NPC264400

Drug Structure

External Identifiers

TTD	DNC001354
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	20237737
ChEBI
CAS Number

Drug Properties

Molecular Weight	141.07
ALogP	-2.3231
MLogP	1.68
XLogP	-0.253
HDA	0
HBD	2
Rotatable Bonds	1
TPSA	62.87
RO5 Violation	0