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AURORAFEINCHEMIE-ZINC00185121

 MMsINC code: MMs00446172
Type: Tautomer
Formula: C11H10F3NO2
SMILES:   FC(F)(F)c1cc(N/C(/O)=C\C(=O)C)ccc1
InChI:   InChI=1/C11H10F3NO2/c1-7(16)5-10(17)15-9-4-2-3-8(6-9)11(12,13)14/h2-6,15,17H,1H3/b10-5+

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Potential Energy
Epot(MMFF94)=57.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.2 g/mol  logS: -2.81246  SlogP: 3.4172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102571  Sterimol/B1: 2.29045  Sterimol/B2: 3.02746  Sterimol/B3: 4.03442
  Sterimol/B4: 5.06652  Sterimol/L: 13.1246 
 
 Surface and Volume Properties
  Accessible surface: 428.972  Positive charged surface: 195.104  Negative charged surface: 233.869  Volume: 204.125
  Hydrophobic surface: 244.309  Hydrophilic surface: 184.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00446171
AURORAFEINCHEMIE-ZINC00185121