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ASINEX-ZINC04269952

 MMsINC code: MMs00322311
Type: Neutral
Formula: C18H16F3N3O5
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1cc(OC)c(O)cc1
InChI:   InChI=1/C18H16F3N3O5/c1-29-12-7-9(4-5-11(12)25)14-13(15(26)10-3-2-6-22-8-10)17(28,18(19,20)21)24-16(27)23-14/h2-8,13-14,25,28H,1H3,(H2,23,24,27)/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.336 g/mol  logS: -2.7435  SlogP: 2.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377687  Sterimol/B1: 2.15982  Sterimol/B2: 4.6436  Sterimol/B3: 6.9075
  Sterimol/B4: 6.94457  Sterimol/L: 12.1423 
 
 Surface and Volume Properties
  Accessible surface: 576.297  Positive charged surface: 343.471  Negative charged surface: 232.825  Volume: 328
  Hydrophobic surface: 303.388  Hydrophilic surface: 272.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.