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KEYORGANICS-ZINC01383014

 MMsINC code: MMs02094395
Type: Neutral
Formula: C16H15N3O
SMILES:   O=C(C)c1cc(C#N)c(nc1C)NCc1ccccc1
InChI:   InChI=1/C16H15N3O/c1-11-15(12(2)20)8-14(9-17)16(19-11)18-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -2.97895  SlogP: 3.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543564  Sterimol/B1: 2.17766  Sterimol/B2: 3.61496  Sterimol/B3: 3.62274
  Sterimol/B4: 8.17809  Sterimol/L: 16.0757 
 
 Surface and Volume Properties
  Accessible surface: 517.557  Positive charged surface: 306.896  Negative charged surface: 210.66  Volume: 267.5
  Hydrophobic surface: 394.528  Hydrophilic surface: 123.029
 
 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.