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PUBCHEM-ZINC03041193

 MMsINC code: MMs02984733
Type: Neutral
Formula: C14H8ClF6N3O2
SMILES:   Clc1n(nc(C(F)(F)F)c1\C=N\OC(=O)c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C14H8ClF6N3O2/c1-24-11(15)9(10(23-24)14(19,20)21)6-22-26-12(25)7-3-2-4-8(5-7)13(16,17)18/h2-6H,1H3/b22-6+

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Potential Energy
Epot(MMFF94)=129.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.678 g/mol  logS: -5.32384  SlogP: 5.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992076  Sterimol/B1: 2.27506  Sterimol/B2: 2.63549  Sterimol/B3: 2.81442
  Sterimol/B4: 6.91781  Sterimol/L: 17.0587 
 
 Surface and Volume Properties
  Accessible surface: 570.436  Positive charged surface: 209.471  Negative charged surface: 360.966  Volume: 286
  Hydrophobic surface: 294.395  Hydrophilic surface: 276.041
 
 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.