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MAYBRIDGE-ZINC00084535

 MMsINC code: MMs02129407
Type: Neutral
Formula: C13H13FN2O2
SMILES:   Fc1cc(N\C=C(\C#N)/C(OCC)=O)c(cc1)C
InChI:   InChI=1/C13H13FN2O2/c1-3-18-13(17)10(7-15)8-16-12-6-11(14)5-4-9(12)2/h4-6,8,16H,3H2,1-2H3/b10-8+

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Potential Energy
Epot(MMFF94)=52.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.257 g/mol  logS: -3.0317  SlogP: 2.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991105  Sterimol/B1: 2.37607  Sterimol/B2: 2.50661  Sterimol/B3: 4.69472
  Sterimol/B4: 5.17901  Sterimol/L: 15.7661 
 
 Surface and Volume Properties
  Accessible surface: 491.188  Positive charged surface: 266.997  Negative charged surface: 224.192  Volume: 235.625
  Hydrophobic surface: 358.714  Hydrophilic surface: 132.474
 
 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.