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


PEAKDALE-ZINC01504847

 MMsINC code: MMs02613830
Type: Neutral
Formula: C11H11N3O3
SMILES:   OCCn1ncc(c1)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H11N3O3/c15-6-5-13-8-9(7-12-13)10-3-1-2-4-11(10)14(16)17/h1-4,7-8,15H,5-6H2

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)=72.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -2.729  SlogP: 1.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545907  Sterimol/B1: 2.44302  Sterimol/B2: 2.60686  Sterimol/B3: 3.63709
  Sterimol/B4: 6.60603  Sterimol/L: 14.3198 
 
 Surface and Volume Properties
  Accessible surface: 436.844  Positive charged surface: 260.653  Negative charged surface: 176.191  Volume: 209.25
  Hydrophobic surface: 294.59  Hydrophilic surface: 142.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.