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


IBS-ZINC05178009

 MMsINC code: MMs01927671
Type: Neutral
Formula: C12H20N6O3
SMILES:   OCCNc1nc(N2CCCCCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C12H20N6O3/c13-10-9(18(20)21)11(16-12(15-10)14-5-8-19)17-6-3-1-2-4-7-17/h19H,1-8H2,(H3,13,14,15,16)

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)=63.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -2.50036  SlogP: 0.7516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986003  Sterimol/B1: 3.19163  Sterimol/B2: 3.67627  Sterimol/B3: 4.77388
  Sterimol/B4: 6.33352  Sterimol/L: 14.655 
 
 Surface and Volume Properties
  Accessible surface: 523.577  Positive charged surface: 392.567  Negative charged surface: 131.01  Volume: 266.75
  Hydrophobic surface: 286.586  Hydrophilic surface: 236.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.