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


CHEMBLOCK-ZINC04035901

 MMsINC code: MMs00541760
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1CCN(CCNc2ccc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C11H13N3O4/c15-11-13(7-8-18-11)6-5-12-9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2

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)=56.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -2.26381  SlogP: 1.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451929  Sterimol/B1: 2.55376  Sterimol/B2: 2.91678  Sterimol/B3: 4.3242
  Sterimol/B4: 5.54625  Sterimol/L: 15.9032 
 
 Surface and Volume Properties
  Accessible surface: 467.332  Positive charged surface: 277.02  Negative charged surface: 190.312  Volume: 223.75
  Hydrophobic surface: 299.89  Hydrophilic surface: 167.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.