NPASS drugs

Drug Information

Drug ID:	NPD9394
Drug Name:
Molecular Formula:	C8H12N2
Canonical SMILES:	Cc1nc(C)c(nc1C)C
Standard InCHI:	InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Standard InCHIKey:	FINHMKGKINIASC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9394

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	11568
0.1-0.2	15597
0.2-0.3	2853
0.3-0.4	790
0.4-0.5	68
0.5-0.6	6
0.6-0.7	3
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC229
High Similarity	1.0	NPC284039
Intermediate Similarity	0.7714	NPC270637
Intermediate Similarity	0.7571	NPC204104
Intermediate Similarity	0.7324	NPC100312
Remote Similarity	0.679	NPC277608
Remote Similarity	0.679	NPC262236
Remote Similarity	0.675	NPC76536

Showing 1 to 8 of 8 entries

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Drug Structure

External Identifiers

TTD	DIB012809
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	136.10
ALogP	1.758
MLogP	2.12
XLogP	1.992
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	25.78
RO5 Violation	0