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


CHEMBLOCK-ZINC00108822

 MMsINC code: MMs00498947
Type: Tautomer
Formula: C17H19N7
SMILES:   n1c(nc(nc1N(C)c1ccccc1)-n1ccnc1)N1CCCC1
InChI:   InChI=1/C17H19N7/c1-22(14-7-3-2-4-8-14)15-19-16(23-10-5-6-11-23)21-17(20-15)24-12-9-18-13-24/h2-4,7-9,12-13H,5-6,10-11H2,1H3

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)=63.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.388 g/mol  logS: -4.80857  SlogP: 2.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643567  Sterimol/B1: 1.98243  Sterimol/B2: 3.32126  Sterimol/B3: 3.64034
  Sterimol/B4: 10.0529  Sterimol/L: 15.4894 
 
 Surface and Volume Properties
  Accessible surface: 575.334  Positive charged surface: 434.599  Negative charged surface: 140.734  Volume: 312.625
  Hydrophobic surface: 483.176  Hydrophilic surface: 92.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00498946
CHEMBLOCK-ZINC00108822