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PUBCHEM-ZINC06529735

 MMsINC code: MMs03785260
Type: Neutral
Formula: C18H14N4
SMILES:   N=1N=C(N)/C(=C(\CC#N)/c2ccccc2)/C=1c1ccccc1
InChI:   InChI=1/C18H14N4/c19-12-11-15(13-7-3-1-4-8-13)16-17(21-22-18(16)20)14-9-5-2-6-10-14/h1-10H,11H2,(H2,20,22)/b16-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.338 g/mol  logS: -4.97084  SlogP: 3.12898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143641  Sterimol/B1: 3.36975  Sterimol/B2: 3.71577  Sterimol/B3: 4.01317
  Sterimol/B4: 5.96882  Sterimol/L: 14.4754 
 
 Surface and Volume Properties
  Accessible surface: 504.83  Positive charged surface: 278.987  Negative charged surface: 225.843  Volume: 282.625
  Hydrophobic surface: 352.391  Hydrophilic surface: 152.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.