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


CHEMBRIDGE-ZINC01208802

 MMsINC code: MMs00688133
Type: Neutral
Formula: C24H19FN4O2
SMILES:   Fc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)C(O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H19FN4O2/c25-20-13-11-17(12-14-20)22-19(16-29(28-22)21-9-5-2-6-10-21)15-26-27-24(31)23(30)18-7-3-1-4-8-18/h1-16,23,30H,(H,27,31)/b26-15+/t23-/m0/s1

Download   format file 
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)=139.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.44 g/mol  logS: -6.17968  SlogP: 3.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594329  Sterimol/B1: 2.8208  Sterimol/B2: 2.90174  Sterimol/B3: 5.27741
  Sterimol/B4: 9.89501  Sterimol/L: 18.0702 
 
 Surface and Volume Properties
  Accessible surface: 686.815  Positive charged surface: 358.743  Negative charged surface: 328.072  Volume: 388.125
  Hydrophobic surface: 573.424  Hydrophilic surface: 113.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.