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PUBCHEM-ZINC05763233

 MMsINC code: MMs03376519
Type: Neutral
Formula: C15H14N2
SMILES:   NCCc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C15H14N2/c16-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-17/h1-6,9-10H,7-8,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9156 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: 0.0304443  Sterimol/B1: 2.55687  Sterimol/B2: 2.69356  Sterimol/B3: 2.81582
  Sterimol/B4: 7.31816  Sterimol/L: 15.2924 
 
 Surface and Volume Properties
  Accessible surface: 470.718  Positive charged surface: 262.936  Negative charged surface: 196.71  Volume: 235.375
  Hydrophobic surface: 325.273  Hydrophilic surface: 145.445
 
 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


MMs03376520
PUBCHEM-ZINC05763233