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


CHEMBLOCK-ZINC03090196

 MMsINC code: MMs00536123
Type: Neutral
Formula: C7H2BrCl2NO2
SMILES:   Brc1c2NC(Oc2cc(Cl)c1Cl)=O
InChI:   InChI=1/C7H2BrCl2NO2/c8-4-5(10)2(9)1-3-6(4)11-7(12)13-3/h1H,(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)=35.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.908 g/mol  logS: -4.72133  SlogP: 3.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.22744e-07  Sterimol/B1: 2.16397  Sterimol/B2: 2.16803  Sterimol/B3: 2.55768
  Sterimol/B4: 6.80524  Sterimol/L: 11.1233 
 
 Surface and Volume Properties
  Accessible surface: 364.895  Positive charged surface: 99.7953  Negative charged surface: 265.1  Volume: 174.75
  Hydrophobic surface: 263.329  Hydrophilic surface: 101.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.