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ASINEX-ZINC00851705

 MMsINC code: MMs00192829
Type: Tautomer
Formula: C21H18F3N9
SMILES:   FC(F)(F)c1nc2c(n1-c1nc(nc(n1)-n1nc(cc1C)C)-n1nc(cc1C)C)cccc2
InChI:   InChI=1/C21H18F3N9/c1-11-9-13(3)32(29-11)19-26-18(27-20(28-19)33-14(4)10-12(2)30-33)31-16-8-6-5-7-15(16)25-17(31)21(22,23)24/h5-10H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.432 g/mol  logS: -6.84274  SlogP: 4.14588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162515  Sterimol/B1: 2.04236  Sterimol/B2: 2.31261  Sterimol/B3: 2.87899
  Sterimol/B4: 12.9796  Sterimol/L: 16.3947 
 
 Surface and Volume Properties
  Accessible surface: 669.259  Positive charged surface: 370.309  Negative charged surface: 298.95  Volume: 387.75
  Hydrophobic surface: 499.785  Hydrophilic surface: 169.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00192828
ASINEX-ZINC00851705