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KEYORGANICS-ZINC01406462

 MMsINC code: MMs02109472
Type: Neutral
Formula: C14H11N3O
SMILES:   O=C(Nc1ncc(cc1)C#N)c1cc(ccc1)C
InChI:   InChI=1/C14H11N3O/c1-10-3-2-4-12(7-10)14(18)17-13-6-5-11(8-15)9-16-13/h2-7,9H,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -3.23284  SlogP: 2.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00410425  Sterimol/B1: 2.11984  Sterimol/B2: 2.4809  Sterimol/B3: 2.50496
  Sterimol/B4: 5.87882  Sterimol/L: 16.4786 
 
 Surface and Volume Properties
  Accessible surface: 469.521  Positive charged surface: 267.793  Negative charged surface: 201.728  Volume: 230
  Hydrophobic surface: 336.54  Hydrophilic surface: 132.981
 
 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.