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ACROSORGANICS-ZINC00157362

 MMsINC code: MMs00005646
Type: Tautomer
Formula: C8H7F4N
SMILES:   Fc1cc(C(F)(F)F)c(cc1)CN
InChI:   InChI=1/C8H7F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H,4,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.143 g/mol  logS: -2.40133  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116487  Sterimol/B1: 2.67672  Sterimol/B2: 2.8024  Sterimol/B3: 2.86726
  Sterimol/B4: 6.02254  Sterimol/L: 10.0011 
 
 Surface and Volume Properties
  Accessible surface: 332.471  Positive charged surface: 154.03  Negative charged surface: 178.441  Volume: 150.375
  Hydrophobic surface: 180.133  Hydrophilic surface: 152.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00005645
ACROSORGANICS-ZINC00157362