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


CHEMBLOCK-ZINC01080560

 MMsINC code: MMs00515308
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)Nc1ccc(cc1)C)Nc1ccc(cc1)C
InChI:   InChI=1/C20H19N7/c1-14-3-7-16(8-4-14)22-18-24-19(23-17-9-5-15(2)6-10-17)26-20(25-18)27-12-11-21-13-27/h3-13H,1-2H3,(H2,22,23,24,25,26)/p+1

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)=-27.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.429 g/mol  logS: -6.7416  SlogP: 3.58044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049822  Sterimol/B1: 2.49938  Sterimol/B2: 2.51443  Sterimol/B3: 2.86097
  Sterimol/B4: 11.1591  Sterimol/L: 18.2726 
 
 Surface and Volume Properties
  Accessible surface: 658.809  Positive charged surface: 461.711  Negative charged surface: 197.098  Volume: 354.625
  Hydrophobic surface: 473.646  Hydrophilic surface: 185.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00515309
CHEMBLOCK-ZINC01080560