Drug Information

Drug ID:  NPD403
Drug Name:  
Molecular Formula:  C10H6Cl3N3
Canonical SMILES:  Clc1ccc(c(c1)Cl)/C(=C/n1cncn1)/Cl
Standard InCHI:  InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-
Standard InCHIKey:  XGLHZTBDUXXHOM-WMZJFQQLSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD403

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.


  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 NPC52764
Remote Similarity 0.5706 NPC475998

Drug Structure

External Identifiers

TTD   DIB006078
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3034012
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  272.96
ALogP  1.8173
MLogP  1.9
XLogP  3.278
HDA  3
HBD  0
Rotatable Bonds  5
TPSA  30.71
RO5 Violation  0