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


IBS-ZINC05137833

 MMsINC code: MMs01923992
Type: Neutral
Formula: C13H23N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC(C)C)N1CCN(CC1)C
InChI:   InChI=1/C13H23N7O2/c1-9(2)8-15-13-16-11(14)10(20(21)22)12(17-13)19-6-4-18(3)5-7-19/h9H,4-8H2,1-3H3,(H3,14,15,16,17)

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)=78.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.374 g/mol  logS: -2.52446  SlogP: 0.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670107  Sterimol/B1: 2.34686  Sterimol/B2: 2.67926  Sterimol/B3: 4.53187
  Sterimol/B4: 8.08115  Sterimol/L: 16.1095 
 
 Surface and Volume Properties
  Accessible surface: 572.547  Positive charged surface: 442.889  Negative charged surface: 129.659  Volume: 294.875
  Hydrophobic surface: 347.033  Hydrophilic surface: 225.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01923993
IBS-ZINC05137833