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


PUBCHEM-ZINC05336167

 MMsINC code: MMs03243506
Type: Ionized
Formula: C9H13N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC([NH3+])C
InChI:   InChI=1/C9H12N4O4/c1-6(10)5-11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3/p+1/t6-/m1/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)=77.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -2.75598  SlogP: 0.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432996  Sterimol/B1: 2.62769  Sterimol/B2: 3.11416  Sterimol/B3: 3.22888
  Sterimol/B4: 6.12799  Sterimol/L: 14.1525 
 
 Surface and Volume Properties
  Accessible surface: 435.993  Positive charged surface: 229.044  Negative charged surface: 206.949  Volume: 210.5
  Hydrophobic surface: 201.91  Hydrophilic surface: 234.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03243505
PUBCHEM-ZINC05336167