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PUBCHEM-ZINC06476584

 MMsINC code: MMs03756226
Type: Neutral
Formula: C20H16F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)C(NC(=O)c2cc3c(nc2)cccc3)CO)ccc1
InChI:   InChI=1/C20H16F3N3O3/c21-20(22,23)14-5-3-6-15(9-14)25-19(29)17(11-27)26-18(28)13-8-12-4-1-2-7-16(12)24-10-13/h1-10,17,27H,11H2,(H,25,29)(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.36 g/mol  logS: -4.96999  SlogP: 3.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370451  Sterimol/B1: 2.81193  Sterimol/B2: 4.17797  Sterimol/B3: 4.638
  Sterimol/B4: 5.62556  Sterimol/L: 19.0438 
 
 Surface and Volume Properties
  Accessible surface: 645.386  Positive charged surface: 326.508  Negative charged surface: 313.22  Volume: 341.75
  Hydrophobic surface: 410.922  Hydrophilic surface: 234.464
 
 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: no related molecules available.