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ACROSORGANICS-ZINC00156205

 MMsINC code: MMs00005380
Type: Tautomer
Formula: C8H7F4N
SMILES:   Fc1ccc(cc1C(F)(F)F)CN
InChI:   InChI=1/C8H7F4N/c9-7-2-1-5(4-13)3-6(7)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)=23.4973 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: 0.0843685  Sterimol/B1: 2.4739  Sterimol/B2: 2.93274  Sterimol/B3: 2.98962
  Sterimol/B4: 5.58079  Sterimol/L: 10.1672 
 
 Surface and Volume Properties
  Accessible surface: 346.524  Positive charged surface: 157.524  Negative charged surface: 189  Volume: 149
  Hydrophobic surface: 171.761  Hydrophilic surface: 174.763
 
 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:


MMs00005379
ACROSORGANICS-ZINC00156205