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


CHEMBLOCK-ZINC03885163

 MMsINC code: MMs00540706
Type: Neutral
Formula: C10H10N2O4
SMILES:   O=C(\C=C(\O)/Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-6,11,14H,1H3/b10-6+

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)=63.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.54614  SlogP: 1.9951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885721  Sterimol/B1: 2.46325  Sterimol/B2: 2.85055  Sterimol/B3: 3.93976
  Sterimol/B4: 4.70546  Sterimol/L: 13.6717 
 
 Surface and Volume Properties
  Accessible surface: 416.547  Positive charged surface: 200.807  Negative charged surface: 215.739  Volume: 194.125
  Hydrophobic surface: 254.238  Hydrophilic surface: 162.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00540708
CHEMBLOCK-ZINC03885163


MMs00540709
CHEMBLOCK-ZINC03885163


MMs00540710
CHEMBLOCK-ZINC03885163


MMs00540707
CHEMBLOCK-ZINC03885163