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MAYBRIDGE-ZINC00117374

 MMsINC code: MMs02134535
Type: Neutral
Formula: C14H10F3N3O3
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)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.246 g/mol  logS: -3.45201  SlogP: 2.7819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971467  Sterimol/B1: 2.097  Sterimol/B2: 3.11914  Sterimol/B3: 3.82313
  Sterimol/B4: 4.81815  Sterimol/L: 18.9071 
 
 Surface and Volume Properties
  Accessible surface: 537.323  Positive charged surface: 213.095  Negative charged surface: 324.228  Volume: 260
  Hydrophobic surface: 249.058  Hydrophilic surface: 288.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02134536
MAYBRIDGE-ZINC00117374