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CHEMDIV-ZINC02493547

 MMsINC code: MMs00881448
Type: Neutral
Formula: C22H18F3N5O4
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1cc(OC)c(OC)cc1)C(=O)Nc1ccc(OC)n
c1
InChI:   InChI=1/C22H18F3N5O4/c1-32-16-6-4-12(8-17(16)33-2)14-9-18(22(23,24)25)30-19(28-14)10-15(29-30)21(31)27-13-5-7-20(34-3)26-11-13/h4-11H,1-3H3,(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.411 g/mol  logS: -5.3801  SlogP: 4.5137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880339  Sterimol/B1: 3.04697  Sterimol/B2: 3.08647  Sterimol/B3: 5.60094
  Sterimol/B4: 6.57283  Sterimol/L: 24.3774 
 
 Surface and Volume Properties
  Accessible surface: 745.376  Positive charged surface: 467.968  Negative charged surface: 277.408  Volume: 397
  Hydrophobic surface: 527.535  Hydrophilic surface: 217.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.