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APOLLO-ZINC02600098

 MMsINC code: MMs00055700
Type: Neutral
Formula: C9H5F4N
SMILES:   Fc1cc(cc(c1)C(F)(F)F)CC#N
InChI:   InChI=1/C9H5F4N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9979 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: 0.105242  Sterimol/B1: 2.52536  Sterimol/B2: 3.06628  Sterimol/B3: 3.99293
  Sterimol/B4: 5.57625  Sterimol/L: 10.415 
 
 Surface and Volume Properties
  Accessible surface: 358.673  Positive charged surface: 127.343  Negative charged surface: 231.33  Volume: 157.75
  Hydrophobic surface: 177.174  Hydrophilic surface: 181.499
 
 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.