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ENAMINE-ZINC04927232

 MMsINC code: MMs01565501
Type: Neutral
Formula: C15H13N3
SMILES:   N(/Nc1ccc(cc1)C)=C\c1ccc(cc1)C#N
InChI:   InChI=1/C15H13N3/c1-12-2-8-15(9-3-12)18-17-11-14-6-4-13(10-16)5-7-14/h2-9,11,18H,1H3/b17-11+

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Potential Energy
Epot(MMFF94)=67.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -3.83176  SlogP: 3.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294149  Sterimol/B1: 2.1046  Sterimol/B2: 2.51226  Sterimol/B3: 2.89531
  Sterimol/B4: 5.33157  Sterimol/L: 17.296 
 
 Surface and Volume Properties
  Accessible surface: 495.873  Positive charged surface: 274.126  Negative charged surface: 221.747  Volume: 244.875
  Hydrophobic surface: 374.325  Hydrophilic surface: 121.548
 
 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.