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


PUBCHEM-ZINC04565548

 MMsINC code: MMs03134839
Type: Neutral
Formula: C13H19N3O8
SMILES:   O1C(CN=[N+]=[N-])C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC
InChI:   InChI=1/C13H19N3O8/c1-6(17)21-10-9(5-15-16-14)24-13(20-4)12(23-8(3)19)11(10)22-7(2)18/h9-13H,5H2,1-4H3/t9-,10+,11-,12-,13+/m1/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)=69.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.308 g/mol  logS: -1.3181  SlogP: 0.4631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.312681  Sterimol/B1: 2.27424  Sterimol/B2: 4.55599  Sterimol/B3: 4.94397
  Sterimol/B4: 8.83858  Sterimol/L: 12.7962 
 
 Surface and Volume Properties
  Accessible surface: 579.107  Positive charged surface: 355.375  Negative charged surface: 223.732  Volume: 295.875
  Hydrophobic surface: 393.275  Hydrophilic surface: 185.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.