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


PUBCHEM-ZINC00177184

 MMsINC code: MMs02636579
Type: Neutral
Formula: C11H13N3O6
SMILES:   O1CCOC1(CC(=O)N\N=C\c1oc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H13N3O6/c1-11(18-4-5-19-11)6-9(15)13-12-7-8-2-3-10(20-8)14(16)17/h2-3,7H,4-6H2,1H3,(H,13,15)/b12-7+

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)=92.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.24 g/mol  logS: -3.32252  SlogP: 0.791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208898  Sterimol/B1: 2.94007  Sterimol/B2: 2.95234  Sterimol/B3: 3.00992
  Sterimol/B4: 6.00217  Sterimol/L: 16.03 
 
 Surface and Volume Properties
  Accessible surface: 512.341  Positive charged surface: 310.331  Negative charged surface: 202.01  Volume: 238.625
  Hydrophobic surface: 286.52  Hydrophilic surface: 225.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.