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


APOLLO-ZINC02578074

 MMsINC code: MMs00055383
Type: Neutral
Formula: C9H6BrNO
SMILES:   Brc1cc(ccc1)-c1oncc1
InChI:   InChI=1/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H

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)=40.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.057 g/mol  logS: -3.5168  SlogP: 3.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.90227e-07  Sterimol/B1: 2.16583  Sterimol/B2: 2.16617  Sterimol/B3: 2.56236
  Sterimol/B4: 6.25783  Sterimol/L: 11.4066 
 
 Surface and Volume Properties
  Accessible surface: 364.835  Positive charged surface: 148.047  Negative charged surface: 216.788  Volume: 170.25
  Hydrophobic surface: 336.005  Hydrophilic surface: 28.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.