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OAKWOOD-ZINC02528699

 MMsINC code: MMs02544526
Type: Neutral
Formula: C7H3FIN
SMILES:   Ic1cc(cc(F)c1)C#N
InChI:   InChI=1/C7H3FIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.01 g/mol  logS: -3.02231  SlogP: 2.30198  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.44614e-07  Sterimol/B1: 2.3559  Sterimol/B2: 2.3601  Sterimol/B3: 2.98102
  Sterimol/B4: 6.11662  Sterimol/L: 10.4249 
 
 Surface and Volume Properties
  Accessible surface: 332.4  Positive charged surface: 101.383  Negative charged surface: 231.017  Volume: 146.25
  Hydrophobic surface: 253.078  Hydrophilic surface: 79.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.