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CHEMBLOCK-ZINC04728146

 MMsINC code: MMs00575108
Type: Neutral
Formula: C15H11F3N4O2
SMILES:   FC(F)(F)c1nn(C)c(c1)C(=O)Nc1cc(ccc1)-c1oncc1
InChI:   InChI=1/C15H11F3N4O2/c1-22-11(8-13(21-22)15(16,17)18)14(23)20-10-4-2-3-9(7-10)12-5-6-19-24-12/h2-8H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=95.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.273 g/mol  logS: -4.08884  SlogP: 4.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162453  Sterimol/B1: 2.07231  Sterimol/B2: 2.58442  Sterimol/B3: 3.18248
  Sterimol/B4: 7.08229  Sterimol/L: 17.0708 
 
 Surface and Volume Properties
  Accessible surface: 542.852  Positive charged surface: 269.553  Negative charged surface: 273.299  Volume: 274.875
  Hydrophobic surface: 349.944  Hydrophilic surface: 192.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.