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APOLLO-ZINC00131871

 MMsINC code: MMs00043311
Type: Neutral
Formula: C13H12F2N2O2
SMILES:   Fc1cc(F)ccc1-n1ncc(C(OCC)=O)c1C
InChI:   InChI=1/C13H12F2N2O2/c1-3-19-13(18)10-7-16-17(8(10)2)12-5-4-9(14)6-11(12)15/h4-7H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.247 g/mol  logS: -3.15108  SlogP: 2.63562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314094  Sterimol/B1: 2.65638  Sterimol/B2: 2.95903  Sterimol/B3: 3.43263
  Sterimol/B4: 4.43845  Sterimol/L: 16.4236 
 
 Surface and Volume Properties
  Accessible surface: 479.838  Positive charged surface: 281.864  Negative charged surface: 197.974  Volume: 234.125
  Hydrophobic surface: 406.639  Hydrophilic surface: 73.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.