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MAYBRIDGE-ZINC04325095

 MMsINC code: MMs02167147
Type: Neutral
Formula: C21H18F3N3O3
SMILES:   FC(F)(F)c1nn(cc1)-c1ccc(NC(=O)CC(CC(O)=O)c2ccccc2)cc1
InChI:   InChI=1/C21H18F3N3O3/c22-21(23,24)18-10-11-27(26-18)17-8-6-16(7-9-17)25-19(28)12-15(13-20(29)30)14-4-2-1-3-5-14/h1-11,15H,12-13H2,(H,25,28)(H,29,30)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=110.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.387 g/mol  logS: -4.41396  SlogP: 4.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414208  Sterimol/B1: 3.17925  Sterimol/B2: 3.98553  Sterimol/B3: 4.69204
  Sterimol/B4: 5.80531  Sterimol/L: 20.9842 
 
 Surface and Volume Properties
  Accessible surface: 668.967  Positive charged surface: 317.956  Negative charged surface: 351.011  Volume: 360.875
  Hydrophobic surface: 412.053  Hydrophilic surface: 256.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02167148
MAYBRIDGE-ZINC04325095