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VITASM-ZINC04705039

 MMsINC code: MMs03959279
Type: Neutral
Formula: C20H14F3N3O
SMILES:   FC(F)(F)C=1C=Cc2n(C=1)c(nn2)-c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C20H14F3N3O/c21-20(22,23)16-8-11-18-24-25-19(26(18)12-16)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=108.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.346 g/mol  logS: -6.20652  SlogP: 5.6404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297435  Sterimol/B1: 3.48461  Sterimol/B2: 3.6745  Sterimol/B3: 3.70416
  Sterimol/B4: 5.66468  Sterimol/L: 18.7999 
 
 Surface and Volume Properties
  Accessible surface: 606.703  Positive charged surface: 254.866  Negative charged surface: 351.836  Volume: 322.125
  Hydrophobic surface: 449.836  Hydrophilic surface: 156.867
 
 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.