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CHEMBRIDGE-ZINC02050577

 MMsINC code: MMs00700843
Type: Neutral
Formula: C12H13F6N3O2
SMILES:   FC(F)(F)C(Nc1nc(ccc1)C)(NC(OCC)=O)C(F)(F)F
InChI:   InChI=1/C12H13F6N3O2/c1-3-23-9(22)21-10(11(13,14)15,12(16,17)18)20-8-6-4-5-7(2)19-8/h4-6H,3H2,1-2H3,(H,19,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.243 g/mol  logS: -3.34639  SlogP: 4.20872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21704  Sterimol/B1: 2.32079  Sterimol/B2: 3.7305  Sterimol/B3: 3.99737
  Sterimol/B4: 8.30935  Sterimol/L: 12.9374 
 
 Surface and Volume Properties
  Accessible surface: 507.76  Positive charged surface: 251.647  Negative charged surface: 256.113  Volume: 255.875
  Hydrophobic surface: 267.86  Hydrophilic surface: 239.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.