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MAYBRIDGE-ZINC00117374

 MMsINC code: MMs02134536
Type: Ionized
Formula: C14H9F3N3O3-
SMILES:   FC(F)(F)c1nn(cc1)-c1ccc(NC(=O)\C=C\C(=O)[O-])cc1
InChI:   InChI=1/C14H10F3N3O3/c15-14(16,17)11-7-8-20(19-11)10-3-1-9(2-4-10)18-12(21)5-6-13(22)23/h1-8H,(H,18,21)(H,22,23)/p-1/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.238 g/mol  logS: -3.71246  SlogP: 1.4472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00365666  Sterimol/B1: 2.57856  Sterimol/B2: 2.59973  Sterimol/B3: 3.05356
  Sterimol/B4: 4.85805  Sterimol/L: 18.8993 
 
 Surface and Volume Properties
  Accessible surface: 531.497  Positive charged surface: 184.846  Negative charged surface: 346.652  Volume: 260.25
  Hydrophobic surface: 231.707  Hydrophilic surface: 299.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02134535
MAYBRIDGE-ZINC00117374