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NCID-ZINC04759310

 MMsINC code: MMs02401318
Type: Neutral
Formula: C14H14N2
SMILES:   N(/Nc1ccccc1)=C(/C)\c1ccccc1
InChI:   InChI=1/C14H14N2/c1-12(13-8-4-2-5-9-13)15-16-14-10-6-3-7-11-14/h2-11,16H,1H3/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.28 g/mol  logS: -3.31307  SlogP: 3.5227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371022  Sterimol/B1: 2.16322  Sterimol/B2: 2.70474  Sterimol/B3: 2.86508
  Sterimol/B4: 7.20639  Sterimol/L: 13.8487 
 
 Surface and Volume Properties
  Accessible surface: 451.165  Positive charged surface: 258.713  Negative charged surface: 192.452  Volume: 225
  Hydrophobic surface: 434.603  Hydrophilic surface: 16.562
 
 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.