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


PUBCHEM-ZINC01003635

 MMsINC code: MMs02754525
Type: Neutral
Formula: C11H6Br2ClNO2
SMILES:   Brc1ccc(NC(=O)c2oc(Br)cc2)cc1Cl
InChI:   InChI=1/C11H6Br2ClNO2/c12-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(13)17-9/h1-5H,(H,15,16)

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)=45.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -6.33277  SlogP: 4.7103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144731  Sterimol/B1: 2.29072  Sterimol/B2: 2.91101  Sterimol/B3: 2.97962
  Sterimol/B4: 6.12264  Sterimol/L: 15.8202 
 
 Surface and Volume Properties
  Accessible surface: 489.219  Positive charged surface: 141.978  Negative charged surface: 347.241  Volume: 248
  Hydrophobic surface: 437.857  Hydrophilic surface: 51.362
 
 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.