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APOLLO-ZINC02382259

 MMsINC code: MMs00051806
Type: Neutral
Formula: C8H3F4N
SMILES:   Fc1cccc(C#N)c1C(F)(F)F
InChI:   InChI=1/C8H3F4N/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.111 g/mol  logS: -3.08734  SlogP: 3.02768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04677  Sterimol/B1: 2.15439  Sterimol/B2: 2.81685  Sterimol/B3: 4.43481
  Sterimol/B4: 4.47619  Sterimol/L: 8.91268 
 
 Surface and Volume Properties
  Accessible surface: 319.794  Positive charged surface: 100.544  Negative charged surface: 219.25  Volume: 139.5
  Hydrophobic surface: 163.997  Hydrophilic surface: 155.797
 
 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.