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ACROSORGANICS-ZINC00409350

 MMsINC code: MMs00007978
Type: Neutral
Formula: C6H5FIN
SMILES:   Ic1cc(F)c(N)cc1
InChI:   InChI=1/C6H5FIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.015 g/mol  logS: -2.39226  SlogP: 2.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06422e-07  Sterimol/B1: 2.35784  Sterimol/B2: 2.35816  Sterimol/B3: 2.46386
  Sterimol/B4: 5.02609  Sterimol/L: 10.5636 
 
 Surface and Volume Properties
  Accessible surface: 317.998  Positive charged surface: 125.601  Negative charged surface: 192.397  Volume: 138.125
  Hydrophobic surface: 257.915  Hydrophilic surface: 60.083
 
 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.