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MAYBRIDGE-ZINC01043130

 MMsINC code: MMs02154977
Type: Neutral
Formula: C21H13F6N3O3
SMILES:   FC(F)(F)c1cc(cc(OC2=Nc3n(ncc3C(OCC)=O)-c3c2cccc3)c1)C(F)(F)F
InChI:   InChI=1/C21H13F6N3O3/c1-2-32-19(31)15-10-28-30-16-6-4-3-5-14(16)18(29-17(15)30)33-13-8-11(20(22,23)24)7-12(9-13)21(25,26)27/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.341 g/mol  logS: -7.05928  SlogP: 6.1803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449548  Sterimol/B1: 2.92693  Sterimol/B2: 3.99285  Sterimol/B3: 4.54558
  Sterimol/B4: 9.86645  Sterimol/L: 15.9808 
 
 Surface and Volume Properties
  Accessible surface: 642.941  Positive charged surface: 293.503  Negative charged surface: 349.438  Volume: 362.5
  Hydrophobic surface: 394.361  Hydrophilic surface: 248.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.