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PUBCHEM-ZINC06088104

 MMsINC code: MMs03534070
Type: Neutral
Formula: C12H12N8
SMILES:   [nH]1ncc(\C=N\Nc2nncn2N)c1-c1ccccc1
InChI:   InChI=1/C12H12N8/c13-20-8-16-19-12(20)18-15-7-10-6-14-17-11(10)9-4-2-1-3-5-9/h1-8H,13H2,(H,14,17)(H,18,19)/b15-7+

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Potential Energy
Epot(MMFF94)=86.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.284 g/mol  logS: -3.0183  SlogP: 0.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451691  Sterimol/B1: 2.45014  Sterimol/B2: 2.91867  Sterimol/B3: 2.97491
  Sterimol/B4: 8.57442  Sterimol/L: 12.968 
 
 Surface and Volume Properties
  Accessible surface: 471.717  Positive charged surface: 325.89  Negative charged surface: 145.827  Volume: 245.625
  Hydrophobic surface: 270.081  Hydrophilic surface: 201.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.