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PUBCHEM-ZINC00341689

 MMsINC code: MMs02659365
Type: Neutral
Formula: C12H9FN2O
SMILES:   Fc1cc(ccc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C12H9FN2O/c13-10-5-3-4-9(8-10)12(16)15-11-6-1-2-7-14-11/h1-8H,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4966 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: 0.000471129  Sterimol/B1: 2.097  Sterimol/B2: 2.22551  Sterimol/B3: 3.09667
  Sterimol/B4: 4.84443  Sterimol/L: 14.163 
 
 Surface and Volume Properties
  Accessible surface: 413.491  Positive charged surface: 226.334  Negative charged surface: 187.157  Volume: 198.625
  Hydrophobic surface: 361.571  Hydrophilic surface: 51.92
 
 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.