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PUBCHEM-ZINC06426032

 MMsINC code: MMs03725578
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1c(nnc1NC(=O)c1ccc(cc1C)C)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-11-8-9-14(12(2)10-11)15(21)18-17-20-19-16(22-17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -6.87148  SlogP: 3.60574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00391932  Sterimol/B1: 2.42003  Sterimol/B2: 2.51596  Sterimol/B3: 2.91925
  Sterimol/B4: 5.82525  Sterimol/L: 18.7018 
 
 Surface and Volume Properties
  Accessible surface: 547.776  Positive charged surface: 306.242  Negative charged surface: 241.534  Volume: 280.125
  Hydrophobic surface: 440.552  Hydrophilic surface: 107.224
 
 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.