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


CHEMBLOCK-ZINC00110724

 MMsINC code: MMs00499331
Type: Neutral
Formula: C13H18N8+2
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)-n1cc[nH+]c1)NC(C)(C)C
InChI:   InChI=1/C13H16N8/c1-13(2,3)19-10-16-11(20-6-4-14-8-20)18-12(17-10)21-7-5-15-9-21/h4-9H,1-3H3,(H,16,17,18,19)/p+2

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)=-66.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.343 g/mol  logS: -3.62891  SlogP: 0.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056597  Sterimol/B1: 2.38874  Sterimol/B2: 4.29549  Sterimol/B3: 4.91946
  Sterimol/B4: 7.99542  Sterimol/L: 14.1301 
 
 Surface and Volume Properties
  Accessible surface: 532.045  Positive charged surface: 472.733  Negative charged surface: 59.3126  Volume: 280
  Hydrophobic surface: 216.835  Hydrophilic surface: 315.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs00499332
CHEMBLOCK-ZINC00110724