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PUBCHEM-ZINC03645501

 MMsINC code: MMs03032667
Type: Neutral
Formula: C7H10N6
SMILES:   n1cnc2n(NCC)cnc2c1N
InChI:   InChI=1/C7H10N6/c1-2-12-13-4-11-5-6(8)9-3-10-7(5)13/h3-4,12H,2H2,1H3,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=32.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.42259  SlogP: -0.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018427  Sterimol/B1: 2.38845  Sterimol/B2: 2.41365  Sterimol/B3: 3.95917
  Sterimol/B4: 4.29814  Sterimol/L: 12.7125 
 
 Surface and Volume Properties
  Accessible surface: 370.517  Positive charged surface: 287.638  Negative charged surface: 82.8794  Volume: 165.625
  Hydrophobic surface: 165.234  Hydrophilic surface: 205.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.