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


PUBCHEM-ZINC06021989

 MMsINC code: MMs03497177
Type: Neutral
Formula: C6H7BrN2O3
SMILES:   BrC1=NOC2C1CNC2C(O)=O
InChI:   InChI=1/C6H7BrN2O3/c7-5-2-1-8-3(6(10)11)4(2)12-9-5/h2-4,8H,1H2,(H,10,11)/t2-,3-,4+/m1/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)=61.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.037 g/mol  logS: -1.11587  SlogP: -0.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230369  Sterimol/B1: 2.50644  Sterimol/B2: 3.03435  Sterimol/B3: 3.48439
  Sterimol/B4: 5.34858  Sterimol/L: 10.9716 
 
 Surface and Volume Properties
  Accessible surface: 352.631  Positive charged surface: 161.803  Negative charged surface: 190.828  Volume: 158
  Hydrophobic surface: 179.048  Hydrophilic surface: 173.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03497178
PUBCHEM-ZINC06021989