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ASINEX-ZINC00918337

 MMsINC code: MMs00219821
Type: Neutral
Formula: C23H17F3N6O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C23H17F3N6O2/c1-14-5-2-3-6-15(14)12-31-13-16(11-27-31)28-22(33)18-10-21-29-17(19-7-4-8-34-19)9-20(23(24,25)26)32(21)30-18/h2-11,13H,12H2,1H3,(H,28,33)

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Potential Energy
Epot(MMFF94)=109.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.423 g/mol  logS: -6.49928  SlogP: 5.50552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314841  Sterimol/B1: 2.34489  Sterimol/B2: 2.7562  Sterimol/B3: 5.85151
  Sterimol/B4: 6.88654  Sterimol/L: 22.4471 
 
 Surface and Volume Properties
  Accessible surface: 722.963  Positive charged surface: 355.526  Negative charged surface: 367.437  Volume: 399.625
  Hydrophobic surface: 514.031  Hydrophilic surface: 208.932
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.