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


PUBCHEM-ZINC05567046

 MMsINC code: MMs03308870
Type: Neutral
Formula: C7H3BrClNO4
SMILES:   Brc1cc(C(O)=O)c([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C7H3BrClNO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)

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)=47.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.461 g/mol  logS: -3.96919  SlogP: 2.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187666  Sterimol/B1: 2.53798  Sterimol/B2: 2.68097  Sterimol/B3: 3.36743
  Sterimol/B4: 6.24035  Sterimol/L: 10.6685 
 
 Surface and Volume Properties
  Accessible surface: 374.421  Positive charged surface: 98.7226  Negative charged surface: 275.698  Volume: 177.375
  Hydrophobic surface: 215.527  Hydrophilic surface: 158.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03308871
PUBCHEM-ZINC05567046