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


IBS-ZINC05399708

 MMsINC code: MMs01945654
Type: Neutral
Formula: C8H14N4O3
SMILES:   OCC(Nc1n(cnc1[N+](=O)[O-])C)CC
InChI:   InChI=1/C8H14N4O3/c1-3-6(4-13)10-8-7(12(14)15)9-5-11(8)2/h5-6,10,13H,3-4H2,1-2H3/t6-/m0/s1

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)=208.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.225 g/mol  logS: -1.41876  SlogP: 0.8703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28542  Sterimol/B1: 2.37989  Sterimol/B2: 3.26938  Sterimol/B3: 5.10605
  Sterimol/B4: 6.03892  Sterimol/L: 10.4338 
 
 Surface and Volume Properties
  Accessible surface: 393.998  Positive charged surface: 258.98  Negative charged surface: 135.018  Volume: 190.5
  Hydrophobic surface: 214.344  Hydrophilic surface: 179.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.