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


OAKWOOD-ZINC04243602

 MMsINC code: MMs02548779
Type: Neutral
Formula: C8H7BrN2O
SMILES:   Brc1cc2nc([nH]c2cc1)CO
InChI:   InChI=1/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)

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)=18.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.061 g/mol  logS: -2.49781  SlogP: 2.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115407  Sterimol/B1: 2.3737  Sterimol/B2: 2.37641  Sterimol/B3: 3.13054
  Sterimol/B4: 4.75821  Sterimol/L: 12.8239 
 
 Surface and Volume Properties
  Accessible surface: 373.125  Positive charged surface: 189.641  Negative charged surface: 183.483  Volume: 169
  Hydrophobic surface: 267.57  Hydrophilic surface: 105.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.