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ASINEX-ZINC01153752

 MMsINC code: MMs00229541
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)=93.2853 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: 0.283426  Sterimol/B1: 1.99282  Sterimol/B2: 5.67526  Sterimol/B3: 6.73152
  Sterimol/B4: 7.33015  Sterimol/L: 12.824 
 
 Surface and Volume Properties
  Accessible surface: 570.971  Positive charged surface: 346.993  Negative charged surface: 223.978  Volume: 327
  Hydrophobic surface: 303.286  Hydrophilic surface: 267.685
 
 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.