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APOLLO-ZINC04329249

 MMsINC code: MMs00058985
Type: Neutral
Formula: C9H3F6N
SMILES:   FC(F)(F)c1cccc(C(F)(F)F)c1C#N
InChI:   InChI=1/C9H3F6N/c10-8(11,12)6-2-1-3-7(5(6)4-16)9(13,14)15/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.118 g/mol  logS: -3.84891  SlogP: 4.21888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652646  Sterimol/B1: 2.56518  Sterimol/B2: 2.6371  Sterimol/B3: 2.64013
  Sterimol/B4: 7.28252  Sterimol/L: 10.1426 
 
 Surface and Volume Properties
  Accessible surface: 353.75  Positive charged surface: 71.6268  Negative charged surface: 282.123  Volume: 164.25
  Hydrophobic surface: 115.288  Hydrophilic surface: 238.462
 
 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.