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OAKWOOD-ZINC02528697

 MMsINC code: MMs02544523
Type: Neutral
Formula: C6H5FIN
SMILES:   Ic1cc(N)cc(F)c1
InChI:   InChI=1/C6H5FIN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7322 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: 4.04231e-07  Sterimol/B1: 2.35693  Sterimol/B2: 2.35907  Sterimol/B3: 2.95173
  Sterimol/B4: 6.17037  Sterimol/L: 9.22027 
 
 Surface and Volume Properties
  Accessible surface: 316.157  Positive charged surface: 121.842  Negative charged surface: 194.315  Volume: 136.875
  Hydrophobic surface: 256.205  Hydrophilic surface: 59.952
 
 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.