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ACROSORGANICS-ZINC00013613

 MMsINC code: MMs00002767
Type: Neutral
Formula: C6H6FN
SMILES:   Fc1ccc(N)cc1
InChI:   InChI=1/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.119 g/mol  logS: -1.40074  SlogP: 1.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.55322e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09883  Sterimol/B3: 2.42058
  Sterimol/B4: 4.82585  Sterimol/L: 8.95847 
 
 Surface and Volume Properties
  Accessible surface: 270.721  Positive charged surface: 150.486  Negative charged surface: 120.235  Volume: 108.125
  Hydrophobic surface: 208.431  Hydrophilic surface: 62.29
 
 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.