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NCID-ZINC01596084

 MMsINC code: MMs02250224
Type: Neutral
Formula: C6H5FN2O
SMILES:   Fc1cc(cnc1)C(=O)N
InChI:   InChI=1/C6H5FN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.117 g/mol  logS: -0.67384  SlogP: 0.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49784e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09826  Sterimol/B3: 2.55021
  Sterimol/B4: 4.57634  Sterimol/L: 9.67077 
 
 Surface and Volume Properties
  Accessible surface: 285.249  Positive charged surface: 176.816  Negative charged surface: 108.434  Volume: 119.5
  Hydrophobic surface: 167.365  Hydrophilic surface: 117.884
 
 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.