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IFLAB-ZINC04140087

 MMsINC code: MMs02022254
Type: Neutral
Formula: C14H16F3N3O4
SMILES:   FC(F)(F)C1(O)N(C)C(=O)NC(C1C(OCC)=O)c1cccnc1
InChI:   InChI=1/C14H16F3N3O4/c1-3-24-11(21)9-10(8-5-4-6-18-7-8)19-12(22)20(2)13(9,23)14(15,16)17/h4-7,9-10,23H,3H2,1-2H3,(H,19,22)/t9-,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.293 g/mol  logS: -1.58521  SlogP: 1.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182295  Sterimol/B1: 3.27826  Sterimol/B2: 3.92454  Sterimol/B3: 4.58308
  Sterimol/B4: 6.72911  Sterimol/L: 14.4158 
 
 Surface and Volume Properties
  Accessible surface: 501.627  Positive charged surface: 327.277  Negative charged surface: 174.349  Volume: 280.625
  Hydrophobic surface: 307.171  Hydrophilic surface: 194.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.