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ASINEX-ZINC00275925

 MMsINC code: MMs00106002
Type: Neutral
Formula: C13H10N4O
SMILES:   O(c1ccc(-n2nnnc2)cc1)c1ccccc1
InChI:   InChI=1/C13H10N4O/c1-2-4-12(5-3-1)18-13-8-6-11(7-9-13)17-10-14-15-16-17/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.25 g/mol  logS: -2.83604  SlogP: 2.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940013  Sterimol/B1: 2.86333  Sterimol/B2: 3.25212  Sterimol/B3: 4.10011
  Sterimol/B4: 4.68563  Sterimol/L: 14.8412 
 
 Surface and Volume Properties
  Accessible surface: 446.678  Positive charged surface: 212.118  Negative charged surface: 201.443  Volume: 224.25
  Hydrophobic surface: 397.609  Hydrophilic surface: 49.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.