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APOLLO-ZINC02600096

 MMsINC code: MMs00055698
Type: Neutral
Formula: C9H5F4N
SMILES:   Fc1cc(ccc1CC#N)C(F)(F)F
InChI:   InChI=1/C9H5F4N/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/h1-2,5H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4665 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: 0.0863452  Sterimol/B1: 2.48394  Sterimol/B2: 2.61079  Sterimol/B3: 3.84896
  Sterimol/B4: 4.98836  Sterimol/L: 10.9031 
 
 Surface and Volume Properties
  Accessible surface: 355.955  Positive charged surface: 128.44  Negative charged surface: 227.515  Volume: 157.25
  Hydrophobic surface: 176.721  Hydrophilic surface: 179.234
 
 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.