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


PUBCHEM-ZINC04517306

 MMsINC code: MMs03127376
Type: Neutral
Formula: C11H13N3O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChI:   InChI=1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/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)=109.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.24 g/mol  logS: -3.48839  SlogP: 2.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133081  Sterimol/B1: 3.3883  Sterimol/B2: 3.41341  Sterimol/B3: 4.47926
  Sterimol/B4: 5.71065  Sterimol/L: 13.9922 
 
 Surface and Volume Properties
  Accessible surface: 465.62  Positive charged surface: 207.304  Negative charged surface: 258.316  Volume: 235.25
  Hydrophobic surface: 196.931  Hydrophilic surface: 268.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03127377
PUBCHEM-ZINC04517306