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PUBCHEM-ZINC05764183

 MMsINC code: MMs03377651
Type: Neutral
Formula: C15H14N2
SMILES:   NCCc1ccccc1-c1ccccc1C#N
InChI:   InChI=1/C15H14N2/c16-10-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-17/h1-8H,9-10,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -3.88858  SlogP: 2.72645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281667  Sterimol/B1: 3.5685  Sterimol/B2: 3.66477  Sterimol/B3: 5.31335
  Sterimol/B4: 6.25794  Sterimol/L: 12.1532 
 
 Surface and Volume Properties
  Accessible surface: 445.33  Positive charged surface: 265.866  Negative charged surface: 178.079  Volume: 234.625
  Hydrophobic surface: 324.073  Hydrophilic surface: 121.257
 
 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


MMs03377652
PUBCHEM-ZINC05764183