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ASINEX-ZINC00814375

 MMsINC code: MMs00177574
Type: Neutral
Formula: C20H14F3N5O2
SMILES:   FC(F)(F)c1ccccc1NC(=O)c1cnc(nc1C)Nc1oc2c(n1)cccc2
InChI:   InChI=1/C20H14F3N5O2/c1-11-12(17(29)26-14-7-3-2-6-13(14)20(21,22)23)10-24-18(25-11)28-19-27-15-8-4-5-9-16(15)30-19/h2-10H,1H3,(H,26,29)(H,24,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.359 g/mol  logS: -7.08148  SlogP: 5.25242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116799  Sterimol/B1: 2.33152  Sterimol/B2: 2.93412  Sterimol/B3: 3.0623
  Sterimol/B4: 9.27969  Sterimol/L: 19.3756 
 
 Surface and Volume Properties
  Accessible surface: 638.721  Positive charged surface: 343.979  Negative charged surface: 294.742  Volume: 346.75
  Hydrophobic surface: 434.071  Hydrophilic surface: 204.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.