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NCID-ZINC05085491

 MMsINC code: MMs02438870
Type: Neutral
Formula: C12H14N2O
SMILES:   O=C/1CCCC\C\1=N\Nc1ccccc1
InChI:   InChI=1/C12H14N2O/c15-12-9-5-4-8-11(12)14-13-10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2/b14-11-

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Potential Energy
Epot(MMFF94)=66.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -2.18538  SlogP: 2.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313507  Sterimol/B1: 2.83394  Sterimol/B2: 3.16441  Sterimol/B3: 3.51284
  Sterimol/B4: 3.98885  Sterimol/L: 14.0409 
 
 Surface and Volume Properties
  Accessible surface: 427.756  Positive charged surface: 273.961  Negative charged surface: 153.795  Volume: 204.375
  Hydrophobic surface: 378.357  Hydrophilic surface: 49.399
 
 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.