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


CHEMDIV-ZINC01507758

 MMsINC code: MMs00866845
Type: Neutral
Formula: C12H8BrIN2O
SMILES:   Ic1ccccc1NC(=O)c1cc(Br)cnc1
InChI:   InChI=1/C12H8BrIN2O/c13-9-5-8(6-15-7-9)12(17)16-11-4-2-1-3-10(11)14/h1-7H,(H,16,17)

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)=69.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.017 g/mol  logS: -4.17864  SlogP: 3.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156941  Sterimol/B1: 2.22379  Sterimol/B2: 2.70737  Sterimol/B3: 3.29966
  Sterimol/B4: 6.85529  Sterimol/L: 14.7789 
 
 Surface and Volume Properties
  Accessible surface: 482.299  Positive charged surface: 189.726  Negative charged surface: 292.573  Volume: 253.125
  Hydrophobic surface: 435.094  Hydrophilic surface: 47.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.