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PUBCHEM-ZINC05412391

 MMsINC code: MMs03260789
Type: Neutral
Formula: C10H12N2O
SMILES:   O=C(\C(=N\Nc1ccccc1)\C)C
InChI:   InChI=1/C10H12N2O/c1-8(9(2)13)11-12-10-6-4-3-5-7-10/h3-7,12H,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=60.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.88388  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436699  Sterimol/B1: 2.20325  Sterimol/B2: 2.95057  Sterimol/B3: 3.32364
  Sterimol/B4: 5.7945  Sterimol/L: 12.064 
 
 Surface and Volume Properties
  Accessible surface: 397.153  Positive charged surface: 221.443  Negative charged surface: 175.71  Volume: 182.5
  Hydrophobic surface: 343.984  Hydrophilic surface: 53.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.