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PUBCHEM-ZINC02545720

 MMsINC code: MMs02898614
Type: Neutral
Formula: C13H11F3N2O2
SMILES:   FC(F)(F)c1cc(NC(=O)\C(=C/OCC)\C#N)ccc1
InChI:   InChI=1/C13H11F3N2O2/c1-2-20-8-9(7-17)12(19)18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8H,2H2,1H3,(H,18,19)/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.237 g/mol  logS: -3.65112  SlogP: 3.39938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474284  Sterimol/B1: 2.46172  Sterimol/B2: 2.59703  Sterimol/B3: 4.10685
  Sterimol/B4: 8.4221  Sterimol/L: 13.28 
 
 Surface and Volume Properties
  Accessible surface: 501.039  Positive charged surface: 245.267  Negative charged surface: 255.773  Volume: 240.125
  Hydrophobic surface: 272.024  Hydrophilic surface: 229.015
 
 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.