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CHEMBRIDGE-ZINC00347176

 MMsINC code: MMs00608876
Type: Neutral
Formula: C12H9FN2O
SMILES:   Fc1ccccc1C(=O)Nc1ncccc1
InChI:   InChI=1/C12H9FN2O/c13-10-6-2-1-5-9(10)12(16)15-11-7-3-4-8-14-11/h1-8H,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.215 g/mol  logS: -2.70297  SlogP: 2.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000465862  Sterimol/B1: 2.14503  Sterimol/B2: 2.17635  Sterimol/B3: 2.50684
  Sterimol/B4: 5.41343  Sterimol/L: 14.1536 
 
 Surface and Volume Properties
  Accessible surface: 410.48  Positive charged surface: 230.999  Negative charged surface: 179.481  Volume: 197.75
  Hydrophobic surface: 362.224  Hydrophilic surface: 48.256
 
 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: no related molecules available.