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


ASINEX-ZINC01081611

 MMsINC code: MMs00228559
Type: Neutral
Formula: C23H17FN4O2
SMILES:   Fc1ccccc1C(=O)Nc1n(ncc1C(=O)Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H17FN4O2/c24-20-14-8-7-13-18(20)22(29)27-21-19(23(30)26-16-9-3-1-4-10-16)15-25-28(21)17-11-5-2-6-12-17/h1-15H,(H,26,30)(H,27,29)

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)=142.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.413 g/mol  logS: -6.08501  SlogP: 4.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509295  Sterimol/B1: 3.32893  Sterimol/B2: 3.70302  Sterimol/B3: 6.2154
  Sterimol/B4: 6.4881  Sterimol/L: 17.1061 
 
 Surface and Volume Properties
  Accessible surface: 654.931  Positive charged surface: 352.224  Negative charged surface: 302.707  Volume: 366.25
  Hydrophobic surface: 589.869  Hydrophilic surface: 65.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.