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ASINEX-ZINC04945654

 MMsINC code: MMs00410702
Type: Tautomer
Formula: C13H12N4
SMILES:   n1c2n(cc1-c1cc(N)c(cc1)C)C=CC=N2
InChI:   InChI=1/C13H12N4/c1-9-3-4-10(7-11(9)14)12-8-17-6-2-5-15-13(17)16-12/h2-8H,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -3.33963  SlogP: 2.62732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423106  Sterimol/B1: 2.17869  Sterimol/B2: 2.51191  Sterimol/B3: 3.45085
  Sterimol/B4: 4.73139  Sterimol/L: 14.6633 
 
 Surface and Volume Properties
  Accessible surface: 443.453  Positive charged surface: 273.067  Negative charged surface: 170.386  Volume: 217.625
  Hydrophobic surface: 302.016  Hydrophilic surface: 141.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00410701
ASINEX-ZINC04945654