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APOLLO-ZINC02600095

 MMsINC code: MMs00055697
Type: Neutral
Formula: C9H5F4N
SMILES:   Fc1c(cccc1C(F)(F)F)CC#N
InChI:   InChI=1/C9H5F4N/c10-8-6(4-5-14)2-1-3-7(8)9(11,12)13/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.138 g/mol  logS: -3.14881  SlogP: 3.22205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105291  Sterimol/B1: 2.55297  Sterimol/B2: 2.74908  Sterimol/B3: 3.69044
  Sterimol/B4: 5.5677  Sterimol/L: 10.5108 
 
 Surface and Volume Properties
  Accessible surface: 355.721  Positive charged surface: 131.749  Negative charged surface: 223.972  Volume: 157.25
  Hydrophobic surface: 178.108  Hydrophilic surface: 177.613
 
 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.