Drug Information

Drug ID:  NPD9343
Drug Name:  
Molecular Formula:  C8H10ClN3O
Canonical SMILES:  NCCNC(=O)c1ccc(cn1)Cl
Standard InCHI:  InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)
Standard InCHIKey:  JZXRLKWWVNUZRB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9343

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

Drug Structure

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External Identifiers

TTD   DIB003873
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   71307
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  199.05
ALogP  -0.6172
MLogP  1.79
XLogP  0.135
HDA  4
HBD  2
Rotatable Bonds  6
TPSA  68.01
RO5 Violation  0