NPASS drugs

Drug Information

Drug ID:	NPD8574
Drug Name:	Imexon
Molecular Formula:	C4H5N3O
Canonical SMILES:	N=C1N=C(N2C1C2)O
Standard InCHI:	InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)
Standard InCHIKey:	BIXBBIPTYBJTRY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8574

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	17722
0.1-0.2	11007
0.2-0.3	1711
0.3-0.4	391
0.4-0.5	52
0.5-0.6	4
0.6-0.7	3
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	0.6346	NPC27836
Remote Similarity	0.6	NPC153556
Remote Similarity	0.6	NPC141953

Drug Structure

External Identifiers

TTD	DNCL002678
DrugBank	DB05003
ChEMBL	CHEMBL146428
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68791
ChEBI
CAS Number	59643-91-3

Drug Properties

Molecular Weight	111.04
ALogP	-0.8315
MLogP	1.46
XLogP	0.111
HDA	4
HBD	2
Rotatable Bonds	1
TPSA	59.45
RO5 Violation	0