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NCID-ZINC01659556

 MMsINC code: MMs02297145
Type: Neutral
Formula: C19H17F3N2O2
SMILES:   FC(F)(F)c1cc2nc(Oc3ccc(OC)cc3)c(nc2cc1)C(C)C
InChI:   InChI=1/C19H17F3N2O2/c1-11(2)17-18(26-14-7-5-13(25-3)6-8-14)24-16-10-12(19(20,21)22)4-9-15(16)23-17/h4-11H,1-3H3

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Potential Energy
Epot(MMFF94)=113.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.351 g/mol  logS: -4.60191  SlogP: 5.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982274  Sterimol/B1: 2.58604  Sterimol/B2: 2.85864  Sterimol/B3: 4.77277
  Sterimol/B4: 10.3435  Sterimol/L: 15.0608 
 
 Surface and Volume Properties
  Accessible surface: 605.977  Positive charged surface: 347.846  Negative charged surface: 258.13  Volume: 320.25
  Hydrophobic surface: 429.947  Hydrophilic surface: 176.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.