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IFLAB-ZINC04269946

 MMsINC code: MMs02032312
Type: Neutral
Formula: C18H14F3N3O5
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H14F3N3O5/c19-18(20,21)17(29)12(14(25)11-2-1-7-22-8-11)13(23-16(28)24-17)9-3-5-10(6-4-9)15(26)27/h1-8,12-13,29H,(H,26,27)(H2,23,24,28)/t12-,13+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.32 g/mol  logS: -3.02447  SlogP: 2.3991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1316  Sterimol/B1: 3.29225  Sterimol/B2: 3.34983  Sterimol/B3: 5.26752
  Sterimol/B4: 6.83016  Sterimol/L: 16.1188 
 
 Surface and Volume Properties
  Accessible surface: 553.149  Positive charged surface: 295.251  Negative charged surface: 257.898  Volume: 319.375
  Hydrophobic surface: 256.636  Hydrophilic surface: 296.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02032313
IFLAB-ZINC04269946