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


PUBCHEM-ZINC04877270

 MMsINC code: MMs03180957
Type: Neutral
Formula: C14H16BrN3O9
SMILES:   Brc1n(cnc1[N+](=O)[O-])C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H16BrN3O9/c1-6(19)24-4-9-10(25-7(2)20)11(26-8(3)21)14(27-9)17-5-16-13(12(17)15)18(22)23/h5,9-11,14H,4H2,1-3H3/t9-,10+,11-,14+/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)=121.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.198 g/mol  logS: -3.80505  SlogP: 0.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725558  Sterimol/B1: 2.57534  Sterimol/B2: 3.7053  Sterimol/B3: 3.77029
  Sterimol/B4: 9.08292  Sterimol/L: 15.1816 
 
 Surface and Volume Properties
  Accessible surface: 599.226  Positive charged surface: 301.587  Negative charged surface: 297.639  Volume: 330.25
  Hydrophobic surface: 373.901  Hydrophilic surface: 225.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.