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


PUBCHEM-ZINC00293224

MMsINC code: MMs02651083

Type: Ionized
Formula: C14H21N4O4+
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[NH+]1CCCCCCC1
InChI:   InChI=1/C14H20N4O4/c19-13(11-17-8-4-2-1-3-5-9-17)16-15-10-12-6-7-14(22-12)18(20)21/h6-7,10H,1-5,8-9,11H2,(H,16,19)/p+1/b15-10+

Download   format file 
Drug Similarity  |  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)=84.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -3.96795  SlogP: 0.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540037  Sterimol/B1: 2.80668  Sterimol/B2: 3.72495  Sterimol/B3: 3.93689
  Sterimol/B4: 6.15993  Sterimol/L: 16.6832 
 
 Surface and Volume Properties
  Accessible surface: 567.586  Positive charged surface: 368.254  Negative charged surface: 199.333  Volume: 288.5
  Hydrophobic surface: 366.801  Hydrophilic surface: 200.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02651082
PUBCHEM-ZINC00293224