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


CHEMBLOCK-ZINC00078184

 MMsINC code: MMs00494371
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1cc(N)c(O)cc1
InChI:   InChI=1/C6H6BrNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2

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)=31.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -1.8342  SlogP: 1.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117643  Sterimol/B1: 2.19318  Sterimol/B2: 2.34033  Sterimol/B3: 3.34972
  Sterimol/B4: 4.61718  Sterimol/L: 9.47576 
 
 Surface and Volume Properties
  Accessible surface: 317.283  Positive charged surface: 146.506  Negative charged surface: 170.777  Volume: 137.125
  Hydrophobic surface: 214.712  Hydrophilic surface: 102.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.