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


PUBCHEM-ZINC04115894

 MMsINC code: MMs03092648
Type: Ionized
Formula: C12H19N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCCCC[NH3+]
InChI:   InChI=1/C12H18N4O4/c13-7-3-1-2-4-8-14-11-6-5-10(15(17)18)9-12(11)16(19)20/h5-6,9,14H,1-4,7-8,13H2/p+1

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)=62.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -3.23585  SlogP: 1.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130903  Sterimol/B1: 2.38854  Sterimol/B2: 2.39119  Sterimol/B3: 2.551
  Sterimol/B4: 6.74744  Sterimol/L: 18.9617 
 
 Surface and Volume Properties
  Accessible surface: 541.508  Positive charged surface: 333.689  Negative charged surface: 207.819  Volume: 257.75
  Hydrophobic surface: 297.938  Hydrophilic surface: 243.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03092647
PUBCHEM-ZINC04115894