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KEYORGANICS-ZINC01395580

 MMsINC code: MMs02102827
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)c1cc(NC(=O)n2nc(N3CCOCC3)c(c2)-c2ncccc2)ccc1
InChI:   InChI=1/C20H18F3N5O2/c21-20(22,23)14-4-3-5-15(12-14)25-19(29)28-13-16(17-6-1-2-7-24-17)18(26-28)27-8-10-30-11-9-27/h1-7,12-13H,8-11H2,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -4.49106  SlogP: 4.1922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475841  Sterimol/B1: 2.5568  Sterimol/B2: 3.35959  Sterimol/B3: 4.25074
  Sterimol/B4: 9.40084  Sterimol/L: 18.1478 
 
 Surface and Volume Properties
  Accessible surface: 658.015  Positive charged surface: 386.296  Negative charged surface: 271.719  Volume: 359
  Hydrophobic surface: 452.586  Hydrophilic surface: 205.429
 
 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.