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MDPI-ZINC01708961

 MMsINC code: MMs02175996
Type: Neutral
Formula: C14H10F3NO
SMILES:   FC(F)(F)c1ccc(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C14H10F3NO/c15-14(16,17)11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)19/h1-9,19H/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.234 g/mol  logS: -4.00422  SlogP: 4.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308896  Sterimol/B1: 2.2993  Sterimol/B2: 2.63735  Sterimol/B3: 3.146
  Sterimol/B4: 4.94506  Sterimol/L: 15.2279 
 
 Surface and Volume Properties
  Accessible surface: 470.314  Positive charged surface: 218.295  Negative charged surface: 252.019  Volume: 229
  Hydrophobic surface: 314.457  Hydrophilic surface: 155.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.