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OTAVA-ZINC04747604

 MMsINC code: MMs02585840
Type: Neutral
Formula: C13H11F3N2O2
SMILES:   FC(F)(F)c1cc(N\C=C(/C#N)\C(OCC)=O)ccc1
InChI:   InChI=1/C13H11F3N2O2/c1-2-20-12(19)9(7-17)8-18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8,18H,2H2,1H3/b9-8-

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Potential Energy
Epot(MMFF94)=63.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.237 g/mol  logS: -3.6328  SlogP: 3.39938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136261  Sterimol/B1: 2.61302  Sterimol/B2: 2.75864  Sterimol/B3: 3.40809
  Sterimol/B4: 6.60029  Sterimol/L: 15.3836 
 
 Surface and Volume Properties
  Accessible surface: 511.731  Positive charged surface: 237.476  Negative charged surface: 274.255  Volume: 240.875
  Hydrophobic surface: 271.928  Hydrophilic surface: 239.803
 
 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.