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APOLLO-ZINC04348080

 MMsINC code: MMs00059162
Type: Neutral
Formula: C15H16F3N3O4
SMILES:   FC(F)(F)c1cc(NC(=O)C2C(C(=O)NN)C2C(OCC)=O)ccc1
InChI:   InChI=1/C15H16F3N3O4/c1-2-25-14(24)11-9(10(11)13(23)21-19)12(22)20-8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2,19H2,1H3,(H,20,22)(H,21,23)/t9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.304 g/mol  logS: -3.05567  SlogP: 1.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432306  Sterimol/B1: 2.12906  Sterimol/B2: 2.14325  Sterimol/B3: 4.28273
  Sterimol/B4: 8.28149  Sterimol/L: 16.5338 
 
 Surface and Volume Properties
  Accessible surface: 601.286  Positive charged surface: 324.063  Negative charged surface: 277.223  Volume: 298
  Hydrophobic surface: 283.497  Hydrophilic surface: 317.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.