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PUBCHEM-ZINC05380263

 MMsINC code: MMs03252467
Type: Neutral
Formula: C14H14N2
SMILES:   N(/Nc1ccccc1)=C\c1ccc(cc1)C
InChI:   InChI=1/C14H14N2/c1-12-7-9-13(10-8-12)11-15-16-14-5-3-2-4-6-14/h2-11,16H,1H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.28 g/mol  logS: -3.48083  SlogP: 3.44102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328759  Sterimol/B1: 2.10385  Sterimol/B2: 2.51222  Sterimol/B3: 3.30338
  Sterimol/B4: 5.15328  Sterimol/L: 15.7378 
 
 Surface and Volume Properties
  Accessible surface: 465.706  Positive charged surface: 267.827  Negative charged surface: 197.879  Volume: 226.25
  Hydrophobic surface: 422.515  Hydrophilic surface: 43.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.