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ASINEX-ZINC00203136

 MMsINC code: MMs00091580
Type: Neutral
Formula: C12H9FN2O
SMILES:   Fc1ccc(cc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C12H9FN2O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5633 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: 0.000468544  Sterimol/B1: 2.097  Sterimol/B2: 2.22545  Sterimol/B3: 2.85907
  Sterimol/B4: 4.84368  Sterimol/L: 14.4337 
 
 Surface and Volume Properties
  Accessible surface: 414.654  Positive charged surface: 227.75  Negative charged surface: 186.904  Volume: 196.75
  Hydrophobic surface: 362.734  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.