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


CHEMBRIDGE-ZINC02858039

 MMsINC code: MMs00727862
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)c1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)

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)=121.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.68631  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254487  Sterimol/B1: 2.93394  Sterimol/B2: 3.07738  Sterimol/B3: 3.42712
  Sterimol/B4: 10.5426  Sterimol/L: 16.2335 
 
 Surface and Volume Properties
  Accessible surface: 665.649  Positive charged surface: 393.094  Negative charged surface: 272.554  Volume: 352
  Hydrophobic surface: 575.162  Hydrophilic surface: 90.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.