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


IBS-ZINC05026071

 MMsINC code: MMs01914197
Type: Neutral
Formula: C13H20N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCCC1)N1CCCCC1
InChI:   InChI=1/C13H20N6O2/c14-11-10(19(20)21)12(17-6-2-1-3-7-17)16-13(15-11)18-8-4-5-9-18/h1-9H2,(H2,14,15,16)

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)=104.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -3.18446  SlogP: 1.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103266  Sterimol/B1: 2.6471  Sterimol/B2: 3.5516  Sterimol/B3: 3.59234
  Sterimol/B4: 7.36669  Sterimol/L: 13.979 
 
 Surface and Volume Properties
  Accessible surface: 517.877  Positive charged surface: 382.929  Negative charged surface: 134.948  Volume: 269.875
  Hydrophobic surface: 343.927  Hydrophilic surface: 173.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.