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


PUBCHEM-ZINC04877252

 MMsINC code: MMs03180946
Type: Neutral
Formula: C8H10BrN3O6
SMILES:   Brc1n(cnc1[N+](=O)[O-])C1OC(CO)C(O)C1O
InChI:   InChI=1/C8H10BrN3O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-15H,1H2/t3-,4+,5+,8-/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)=105.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.087 g/mol  logS: -1.95084  SlogP: -0.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116285  Sterimol/B1: 2.52913  Sterimol/B2: 2.57115  Sterimol/B3: 4.67515
  Sterimol/B4: 5.10544  Sterimol/L: 13.153 
 
 Surface and Volume Properties
  Accessible surface: 443.039  Positive charged surface: 237.753  Negative charged surface: 205.286  Volume: 221.375
  Hydrophobic surface: 207.199  Hydrophilic surface: 235.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03180947
PUBCHEM-ZINC04877252