logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IFLAB-ZINC00951776

 MMsINC code: MMs01981887
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-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=62.6069 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: 0.188979  Sterimol/B1: 2.43423  Sterimol/B2: 3.80223  Sterimol/B3: 3.84275
  Sterimol/B4: 9.97526  Sterimol/L: 14.3842 
 
 Surface and Volume Properties
  Accessible surface: 559.124  Positive charged surface: 296.672  Negative charged surface: 262.452  Volume: 323.75
  Hydrophobic surface: 240.736  Hydrophilic surface: 318.388
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01981888
IFLAB-ZINC00951776