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KEYORGANICS-ZINC04050286

 MMsINC code: MMs02118677
Type: Neutral
Formula: C8H9N3O
SMILES:   O=C(Nc1[nH]cc(C)c1C#N)C
InChI:   InChI=1/C8H9N3O/c1-5-4-10-8(7(5)3-9)11-6(2)12/h4,10H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=21.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -0.86021  SlogP: 1.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197377  Sterimol/B1: 2.37562  Sterimol/B2: 2.51219  Sterimol/B3: 3.96736
  Sterimol/B4: 5.14103  Sterimol/L: 11.7145 
 
 Surface and Volume Properties
  Accessible surface: 362.475  Positive charged surface: 202.122  Negative charged surface: 160.354  Volume: 158.375
  Hydrophobic surface: 208.269  Hydrophilic surface: 154.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.