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CHEMBLOCK-ZINC01429793

 MMsINC code: MMs00523057
Type: Neutral
Formula: C20H18F3N3O3
SMILES:   FC(F)(F)c1n(nc(c1)C)-c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H18F3N3O3/c1-12-10-18(20(21,22)23)26(25-12)15-7-5-14(6-8-15)24-19(27)13-4-9-16(28-2)17(11-13)29-3/h4-11H,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.376 g/mol  logS: -5.1324  SlogP: 4.78052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129238  Sterimol/B1: 2.54288  Sterimol/B2: 3.28956  Sterimol/B3: 3.47526
  Sterimol/B4: 6.61983  Sterimol/L: 20.293 
 
 Surface and Volume Properties
  Accessible surface: 662.133  Positive charged surface: 390.382  Negative charged surface: 271.751  Volume: 351.875
  Hydrophobic surface: 499.931  Hydrophilic surface: 162.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.