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ENAMINE-ZINC04924416

 MMsINC code: MMs01564860
Type: Neutral
Formula: C15H11F3N2O2
SMILES:   FC(F)(F)c1cc(N\N=C\c2ccc(cc2)C(O)=O)ccc1
InChI:   InChI=1/C15H11F3N2O2/c16-15(17,18)12-2-1-3-13(8-12)20-19-9-10-4-6-11(7-5-10)14(21)22/h1-9,20H,(H,21,22)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.259 g/mol  logS: -4.03286  SlogP: 4.1611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040279  Sterimol/B1: 2.55299  Sterimol/B2: 2.63522  Sterimol/B3: 2.64091
  Sterimol/B4: 6.31033  Sterimol/L: 17.6063 
 
 Surface and Volume Properties
  Accessible surface: 519.32  Positive charged surface: 232.93  Negative charged surface: 286.39  Volume: 261.75
  Hydrophobic surface: 280.234  Hydrophilic surface: 239.086
 
 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


MMs01564861
ENAMINE-ZINC04924416