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KEYORGANICS-ZINC01385703

 MMsINC code: MMs02096127
Type: Neutral
Formula: C18H15F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)c2nc(n(n2)-c2ccc(cc2)C)C)ccc1
InChI:   InChI=1/C18H15F3N4O/c1-11-6-8-15(9-7-11)25-12(2)22-16(24-25)17(26)23-14-5-3-4-13(10-14)18(19,20)21/h3-10H,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.339 g/mol  logS: -5.02582  SlogP: 4.46674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019243  Sterimol/B1: 2.98782  Sterimol/B2: 3.62872  Sterimol/B3: 3.63037
  Sterimol/B4: 5.74853  Sterimol/L: 19.5025 
 
 Surface and Volume Properties
  Accessible surface: 603.237  Positive charged surface: 283.107  Negative charged surface: 320.129  Volume: 311.375
  Hydrophobic surface: 416.942  Hydrophilic surface: 186.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.