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ASINEX-ZINC00918354

 MMsINC code: MMs00219831
Type: Neutral
Formula: C19H17F3N6O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1c(n(nc1C)CC)C
InChI:   InChI=1/C19H17F3N6O2/c1-4-27-11(3)17(10(2)25-27)24-18(29)13-9-16-23-12(14-6-5-7-30-14)8-15(19(20,21)22)28(16)26-13/h5-9H,4H2,1-3H3,(H,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.379 g/mol  logS: -5.21145  SlogP: 4.78554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567265  Sterimol/B1: 3.58341  Sterimol/B2: 4.14089  Sterimol/B3: 4.8879
  Sterimol/B4: 5.64822  Sterimol/L: 20.7504 
 
 Surface and Volume Properties
  Accessible surface: 674.444  Positive charged surface: 335.176  Negative charged surface: 339.268  Volume: 355.625
  Hydrophobic surface: 456.11  Hydrophilic surface: 218.334
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.