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MAYBRIDGE-ZINC01024274

 MMsINC code: MMs02148028
Type: Neutral
Formula: C21H16F6N4O3
SMILES:   FC(F)(F)COc1ccc(OCC(F)(F)F)cc1-c1nc(ncc1)NC(=O)Nc1ccccc1
InChI:   InChI=1/C21H16F6N4O3/c22-20(23,24)11-33-14-6-7-17(34-12-21(25,26)27)15(10-14)16-8-9-28-18(30-16)31-19(32)29-13-4-2-1-3-5-13/h1-10H,11-12H2,(H2,28,29,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.372 g/mol  logS: -7.41857  SlogP: 6.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118823  Sterimol/B1: 2.71455  Sterimol/B2: 2.87408  Sterimol/B3: 4.28088
  Sterimol/B4: 7.96041  Sterimol/L: 22.0014 
 
 Surface and Volume Properties
  Accessible surface: 706.941  Positive charged surface: 336.821  Negative charged surface: 364.981  Volume: 380.375
  Hydrophobic surface: 411.4  Hydrophilic surface: 295.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.