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ACROSORGANICS-ZINC00155422

 MMsINC code: MMs00005167
Type: Neutral
Formula: C7H6N4O
SMILES:   O=C(n1ccnc1)n1ccnc1
InChI:   InChI=1/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.152 g/mol  logS: -0.61895  SlogP: 0.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023435  Sterimol/B1: 2.097  Sterimol/B2: 2.40238  Sterimol/B3: 2.85746
  Sterimol/B4: 4.97444  Sterimol/L: 10.8857 
 
 Surface and Volume Properties
  Accessible surface: 325.621  Positive charged surface: 223.621  Negative charged surface: 102  Volume: 143.5
  Hydrophobic surface: 211.56  Hydrophilic surface: 114.061
 
 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.