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PUBCHEM-ZINC02003146

 MMsINC code: MMs02844756
Type: Neutral
Formula: C14H11F3N2O2
SMILES:   FC(F)(F)c1cc(Nc2nc(ccc2C(O)=O)C)ccc1
InChI:   InChI=1/C14H11F3N2O2/c1-8-5-6-11(13(20)21)12(18-8)19-10-4-2-3-9(7-10)14(15,16)17/h2-7H,1H3,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.248 g/mol  logS: -3.39766  SlogP: 4.16212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504621  Sterimol/B1: 1.98428  Sterimol/B2: 3.05493  Sterimol/B3: 3.6158
  Sterimol/B4: 8.61654  Sterimol/L: 13.4047 
 
 Surface and Volume Properties
  Accessible surface: 479.066  Positive charged surface: 228.635  Negative charged surface: 250.431  Volume: 244.375
  Hydrophobic surface: 272.632  Hydrophilic surface: 206.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02844757
PUBCHEM-ZINC02003146