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CHEMBRIDGE-ZINC00283009

 MMsINC code: MMs00600994
Type: Neutral
Formula: C14H8N2
SMILES:   N#CC(=Cc1cc2c(cc1)cccc2)C#N
InChI:   InChI=1/C14H8N2/c15-9-12(10-16)7-11-5-6-13-3-1-2-4-14(13)8-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.232 g/mol  logS: -4.50647  SlogP: 3.27037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282773  Sterimol/B1: 2.46893  Sterimol/B2: 3.46031  Sterimol/B3: 3.87731
  Sterimol/B4: 4.70511  Sterimol/L: 14.0779 
 
 Surface and Volume Properties
  Accessible surface: 418.575  Positive charged surface: 195.963  Negative charged surface: 211.955  Volume: 207.125
  Hydrophobic surface: 279.534  Hydrophilic surface: 139.041
 
 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.