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NCID-ZINC05732746

 MMsINC code: MMs02491693
Type: Neutral
Formula: C6H6N6O
SMILES:   O=CNNc1ncnc2[nH]cnc12
InChI:   InChI=1/C6H6N6O/c13-3-11-12-6-4-5(8-1-7-4)9-2-10-6/h1-3H,(H,11,13)(H2,7,8,9,10,12)

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Potential Energy
Epot(MMFF94)=44.0044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.155 g/mol  logS: -1.57886  SlogP: -0.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.48412e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09792  Sterimol/B3: 2.36873
  Sterimol/B4: 6.51021  Sterimol/L: 12.0872 
 
 Surface and Volume Properties
  Accessible surface: 350.543  Positive charged surface: 266.733  Negative charged surface: 83.8107  Volume: 149
  Hydrophobic surface: 118.573  Hydrophilic surface: 231.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.