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IFLAB-ZINC04269934

 MMsINC code: MMs02032305
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5423 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: 0.310374  Sterimol/B1: 2.69303  Sterimol/B2: 2.78049  Sterimol/B3: 5.15279
  Sterimol/B4: 7.40446  Sterimol/L: 12.0741 
 
 Surface and Volume Properties
  Accessible surface: 520.899  Positive charged surface: 285.322  Negative charged surface: 235.577  Volume: 303.75
  Hydrophobic surface: 255.401  Hydrophilic surface: 265.498
 
 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.