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NCID-ZINC01653537

 MMsINC code: MMs02292519
Type: Neutral
Formula: C23H14F3N3O
SMILES:   FC(F)(F)c1cc2nc(COc3ccc(cc3)C#N)c(nc2cc1)-c1ccccc1
InChI:   InChI=1/C23H14F3N3O/c24-23(25,26)17-8-11-19-20(12-17)28-21(22(29-19)16-4-2-1-3-5-16)14-30-18-9-6-15(13-27)7-10-18/h1-12H,14H2

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Potential Energy
Epot(MMFF94)=143.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.379 g/mol  logS: -6.45794  SlogP: 6.34418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544847  Sterimol/B1: 2.78885  Sterimol/B2: 3.48835  Sterimol/B3: 3.78585
  Sterimol/B4: 8.99342  Sterimol/L: 18.6921 
 
 Surface and Volume Properties
  Accessible surface: 647.565  Positive charged surface: 297.139  Negative charged surface: 348.766  Volume: 355.625
  Hydrophobic surface: 421.787  Hydrophilic surface: 225.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.