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PUBCHEM-ZINC06190359

 MMsINC code: MMs03590602
Type: Neutral
Formula: C21H15F3N3O2+
SMILES:   FC(F)(F)c1[nH][n+](c(c1-c1ncccc1)-c1ccc(O)cc1O)-c1ccccc1
InChI:   InChI=1/C21H14F3N3O2/c22-21(23,24)20-18(16-8-4-5-11-25-16)19(15-10-9-14(28)12-17(15)29)27(26-20)13-6-2-1-3-7-13/h1-12H,(H2,25,26,28,29)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.364 g/mol  logS: -5.53219  SlogP: 4.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14199  Sterimol/B1: 3.37779  Sterimol/B2: 4.38649  Sterimol/B3: 5.81893
  Sterimol/B4: 7.38066  Sterimol/L: 15.1418 
 
 Surface and Volume Properties
  Accessible surface: 589.066  Positive charged surface: 315.664  Negative charged surface: 273.402  Volume: 341.875
  Hydrophobic surface: 381.018  Hydrophilic surface: 208.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.