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IBS-ZINC02306040

 MMsINC code: MMs01828399
Type: Neutral
Formula: C18H19F3N4O4
SMILES:   FC(F)(F)C(Nc1ncccn1)(NC(=O)c1ccccc1OCC)C(OCC)=O
InChI:   InChI=1/C18H19F3N4O4/c1-3-28-13-9-6-5-8-12(13)14(26)24-17(18(19,20)21,15(27)29-4-2)25-16-22-10-7-11-23-16/h5-11H,3-4H2,1-2H3,(H,24,26)(H,22,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.368 g/mol  logS: -4.87833  SlogP: 2.9588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275591  Sterimol/B1: 2.6  Sterimol/B2: 2.88076  Sterimol/B3: 7.16518
  Sterimol/B4: 8.71932  Sterimol/L: 15.5861 
 
 Surface and Volume Properties
  Accessible surface: 650.95  Positive charged surface: 411.902  Negative charged surface: 239.048  Volume: 348.125
  Hydrophobic surface: 467.875  Hydrophilic surface: 183.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.