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ENAMINE-ZINC06025016

 MMsINC code: MMs01649941
Type: Neutral
Formula: C20H19F3N4O2
SMILES:   FC(F)(F)CNC(=O)Cn1c2c(nc1C(NC(=O)c1ccccc1)C)cccc2
InChI:   InChI=1/C20H19F3N4O2/c1-13(25-19(29)14-7-3-2-4-8-14)18-26-15-9-5-6-10-16(15)27(18)11-17(28)24-12-20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.392 g/mol  logS: -5.02721  SlogP: 3.9876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653723  Sterimol/B1: 2.17472  Sterimol/B2: 5.11399  Sterimol/B3: 5.44099
  Sterimol/B4: 8.44859  Sterimol/L: 17.434 
 
 Surface and Volume Properties
  Accessible surface: 660.411  Positive charged surface: 328.904  Negative charged surface: 331.507  Volume: 354.375
  Hydrophobic surface: 448.771  Hydrophilic surface: 211.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.