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NCID-ZINC01856553

 MMsINC code: MMs02372185
Type: Neutral
Formula: C20H18F3N3O4
SMILES:   FC(F)(F)c1cc2nc(C(OCC)=O)c(nc2cc1)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H18F3N3O4/c1-4-30-19(27)17-18(24-12-6-8-15(28-2)16(10-12)29-3)26-13-7-5-11(20(21,22)23)9-14(13)25-17/h5-10H,4H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.375 g/mol  logS: -4.63483  SlogP: 4.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517979  Sterimol/B1: 2.56695  Sterimol/B2: 2.97474  Sterimol/B3: 4.46739
  Sterimol/B4: 11.8464  Sterimol/L: 15.4183 
 
 Surface and Volume Properties
  Accessible surface: 682.262  Positive charged surface: 426.638  Negative charged surface: 255.624  Volume: 355.125
  Hydrophobic surface: 454.752  Hydrophilic surface: 227.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.