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


CHEMBLOCK-ZINC04396344

 MMsINC code: MMs00549879
Type: Neutral
Formula: C20H17N5O2
SMILES:   OC(=O)c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)ccc1
InChI:   InChI=1/C20H17N5O2/c1-12-10-13(2)25(24-12)19-18(22-16-8-3-4-9-17(16)23-19)21-15-7-5-6-14(11-15)20(26)27/h3-11H,1-2H3,(H,21,22)(H,26,27)

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)=117.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -3.67701  SlogP: 3.87414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368631  Sterimol/B1: 2.22716  Sterimol/B2: 2.77663  Sterimol/B3: 3.66808
  Sterimol/B4: 12.2092  Sterimol/L: 15.2391 
 
 Surface and Volume Properties
  Accessible surface: 611.537  Positive charged surface: 363.319  Negative charged surface: 248.218  Volume: 335.125
  Hydrophobic surface: 463.532  Hydrophilic surface: 148.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00549880
CHEMBLOCK-ZINC04396344