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


CHEMDIV-ZINC00756731

 MMsINC code: MMs00858646
Type: Neutral
Formula: C23H16ClN5O
SMILES:   Clc1ccc(Oc2ccc(Nc3ncnc4n(ncc34)-c3ccccc3)cc2)cc1
InChI:   InChI=1/C23H16ClN5O/c24-16-6-10-19(11-7-16)30-20-12-8-17(9-13-20)28-22-21-14-27-29(23(21)26-15-25-22)18-4-2-1-3-5-18/h1-15H,(H,25,26,28)

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)=126.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.868 g/mol  logS: -7.50141  SlogP: 6.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295269  Sterimol/B1: 3.33852  Sterimol/B2: 3.54675  Sterimol/B3: 4.45257
  Sterimol/B4: 5.42266  Sterimol/L: 22.231 
 
 Surface and Volume Properties
  Accessible surface: 683.887  Positive charged surface: 370.426  Negative charged surface: 308.6  Volume: 377
  Hydrophobic surface: 611.943  Hydrophilic surface: 71.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.