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


ASINEX-ZINC04600920

 MMsINC code: MMs00355174
Type: Neutral
Formula: C12H16N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11+,12+/m0/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)=122.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.267 g/mol  logS: -1.33362  SlogP: -1.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141426  Sterimol/B1: 2.46543  Sterimol/B2: 3.96033  Sterimol/B3: 5.22948
  Sterimol/B4: 6.12543  Sterimol/L: 14.4058 
 
 Surface and Volume Properties
  Accessible surface: 497.261  Positive charged surface: 300.192  Negative charged surface: 197.069  Volume: 251.875
  Hydrophobic surface: 237.594  Hydrophilic surface: 259.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.