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PUBCHEM-ZINC02184137

 MMsINC code: MMs02882917
Type: Neutral
Formula: C12H14N2O
SMILES:   O=C1NC2=C(CC(CC2)(C)C)C=C1C#N
InChI:   InChI=1/C12H14N2O/c1-12(2)4-3-10-8(6-12)5-9(7-13)11(15)14-10/h5H,3-4,6H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=38.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -3.0458  SlogP: 2.03038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132585  Sterimol/B1: 2.03076  Sterimol/B2: 3.89252  Sterimol/B3: 4.14336
  Sterimol/B4: 4.82038  Sterimol/L: 12.6318 
 
 Surface and Volume Properties
  Accessible surface: 396.109  Positive charged surface: 245.424  Negative charged surface: 150.685  Volume: 204.25
  Hydrophobic surface: 217.866  Hydrophilic surface: 178.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.