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NCID-ZINC01704988

 MMsINC code: MMs02333643
Type: Neutral
Formula: C15H14N2
SMILES:   N(/Nc1ccccc1)=C\C=C\c1ccccc1
InChI:   InChI=1/C15H14N2/c1-3-8-14(9-4-1)10-7-13-16-17-15-11-5-2-6-12-15/h1-13,17H/b10-7+,16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -3.51273  SlogP: 3.7977  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37414e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10381  Sterimol/B3: 3.29751
  Sterimol/B4: 4.63108  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 499.144  Positive charged surface: 271.722  Negative charged surface: 227.422  Volume: 239.625
  Hydrophobic surface: 455.005  Hydrophilic surface: 44.139
 
 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.