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


CHEMSTAR-ZINC04181856

MMsINC code: MMs01110855

Type: Neutral
Formula: C13H13N3O9
SMILES:   OC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)CCC(O)=O
InChI:   InChI=1/C13H13N3O9/c1-6-8(4-7(15(22)23)5-10(6)16(24)25)12(19)14-9(13(20)21)2-3-11(17)18/h4-5,9H,2-3H2,1H3,(H,14,19)(H,17,18)(H,20,21)/t9-/m0/s1

Download   format file 
Drug Similarity  |  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)=100.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.259 g/mol  logS: -3.34731  SlogP: 0.85922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144364  Sterimol/B1: 2.47311  Sterimol/B2: 2.96829  Sterimol/B3: 5.29344
  Sterimol/B4: 7.59851  Sterimol/L: 14.8794 
 
 Surface and Volume Properties
  Accessible surface: 550.094  Positive charged surface: 244.339  Negative charged surface: 305.755  Volume: 277.375
  Hydrophobic surface: 191.578  Hydrophilic surface: 358.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01110856
CHEMSTAR-ZINC04181856