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KEYORGANICS-ZINC04108363

 MMsINC code: MMs02124008
Type: Neutral
Formula: C18H13F3N4O2
SMILES:   FC(F)(F)c1cc(NC(=O)Nc2cc(Oc3nccnc3)ccc2)ccc1
InChI:   InChI=1/C18H13F3N4O2/c19-18(20,21)12-3-1-4-13(9-12)24-17(26)25-14-5-2-6-15(10-14)27-16-11-22-7-8-23-16/h1-11H,(H2,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.322 g/mol  logS: -3.88629  SlogP: 5.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495438  Sterimol/B1: 3.44032  Sterimol/B2: 3.68556  Sterimol/B3: 5.36969
  Sterimol/B4: 5.4048  Sterimol/L: 16.5857 
 
 Surface and Volume Properties
  Accessible surface: 610.006  Positive charged surface: 345.165  Negative charged surface: 264.841  Volume: 314
  Hydrophobic surface: 422.023  Hydrophilic surface: 187.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.