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IFLAB-ZINC04269936

 MMsINC code: MMs02032306
Type: Neutral
Formula: C17H14F3N3O4
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1cc(O)ccc1
InChI:   InChI=1/C17H14F3N3O4/c18-17(19,20)16(27)12(14(25)10-4-2-6-21-8-10)13(22-15(26)23-16)9-3-1-5-11(24)7-9/h1-8,12-13,24,27H,(H2,22,23,26)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.31 g/mol  logS: -2.69312  SlogP: 2.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237039  Sterimol/B1: 2.5042  Sterimol/B2: 5.24701  Sterimol/B3: 5.37913
  Sterimol/B4: 6.87058  Sterimol/L: 11.5319 
 
 Surface and Volume Properties
  Accessible surface: 535.05  Positive charged surface: 287.577  Negative charged surface: 247.474  Volume: 300.5
  Hydrophobic surface: 271.447  Hydrophilic surface: 263.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.