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CHEMBLOCK-ZINC04629005

 MMsINC code: MMs00566853
Type: Neutral
Formula: C19H17F3N4O3
SMILES:   FC(F)(F)C1(NC(=O)N(Cc2cccnc2)C1=O)NC(=O)CCc1ccccc1
InChI:   InChI=1/C19H17F3N4O3/c20-19(21,22)18(24-15(27)9-8-13-5-2-1-3-6-13)16(28)26(17(29)25-18)12-14-7-4-10-23-11-14/h1-7,10-11H,8-9,12H2,(H,24,27)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.364 g/mol  logS: -3.56706  SlogP: 2.82727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638546  Sterimol/B1: 3.31428  Sterimol/B2: 3.9594  Sterimol/B3: 4.05822
  Sterimol/B4: 5.62625  Sterimol/L: 19.4293 
 
 Surface and Volume Properties
  Accessible surface: 627.188  Positive charged surface: 356.393  Negative charged surface: 270.794  Volume: 342.75
  Hydrophobic surface: 417.721  Hydrophilic surface: 209.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.