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ALFAAESAR-ZINC00394668

 MMsINC code: MMs00020904
Type: Neutral
Formula: C7H8FN
SMILES:   Fc1ccc(N)cc1C
InChI:   InChI=1/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.146 g/mol  logS: -1.56121  SlogP: 1.71632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232213  Sterimol/B1: 2.10171  Sterimol/B2: 2.51202  Sterimol/B3: 2.70621
  Sterimol/B4: 5.17722  Sterimol/L: 9.28074 
 
 Surface and Volume Properties
  Accessible surface: 300.373  Positive charged surface: 179.156  Negative charged surface: 121.217  Volume: 124.75
  Hydrophobic surface: 239.075  Hydrophilic surface: 61.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.