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ENAMINE-ZINC03341527

 MMsINC code: MMs01383385
Type: Neutral
Formula: C15H12N2O
SMILES:   O(\N=C\c1ccccc1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C15H12N2O/c16-10-13-6-8-15(9-7-13)12-18-17-11-14-4-2-1-3-5-14/h1-9,11H,12H2/b17-11+

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Potential Energy
Epot(MMFF94)=62.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -3.73737  SlogP: 3.37538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453003  Sterimol/B1: 3.52737  Sterimol/B2: 3.62967  Sterimol/B3: 3.63054
  Sterimol/B4: 4.17076  Sterimol/L: 18.2599 
 
 Surface and Volume Properties
  Accessible surface: 512.446  Positive charged surface: 288.84  Negative charged surface: 223.606  Volume: 238.875
  Hydrophobic surface: 392.92  Hydrophilic surface: 119.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.