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IBS-ZINC02400654

MMsINC code: MMs01851760

Type: Neutral
Formula: C19H17F3N4O4
SMILES:   FC(F)(F)c1n[nH]c(c1-c1ccccc1OC)-c1ccc(OCC(=O)NN)cc1O
InChI:   InChI=1/C19H17F3N4O4/c1-29-14-5-3-2-4-12(14)16-17(25-26-18(16)19(20,21)22)11-7-6-10(8-13(11)27)30-9-15(28)24-23/h2-8,27H,9,23H2,1H3,(H,24,28)(H,25,26)

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Potential Energy
Epot(MMFF94)=167.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.363 g/mol  logS: -5.84925  SlogP: 3.1569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124228  Sterimol/B1: 2.54594  Sterimol/B2: 2.5571  Sterimol/B3: 7.28408
  Sterimol/B4: 7.51395  Sterimol/L: 17.7735 
 
 Surface and Volume Properties
  Accessible surface: 641.091  Positive charged surface: 383.581  Negative charged surface: 257.51  Volume: 352.375
  Hydrophobic surface: 326.849  Hydrophilic surface: 314.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.