Drug Information

Drug ID:  NPD163
Drug Name:  
Molecular Formula:  C10H10N6O2
Canonical SMILES:  O=N(=O)c1cnc(n1C)/C=C/c1cc[nH]c(=N)n1
Standard InCHI:  InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+
Standard InCHIKey:  LHIALLMPKJMSIQ-NSCUHMNNSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD163

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   DIB010962
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.09
ALogP  0.2668
MLogP  1.68
XLogP  0.592
HDA  5
HBD  2
Rotatable Bonds  5
TPSA  109.2
RO5 Violation  0