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


AURORAFEINCHEMIE-ZINC03957204

 MMsINC code: MMs00458876
Type: Neutral
Formula: C9H8BrN2P
SMILES:   Brc1pn(nc1C)-c1ccccc1
InChI:   InChI=1/C9H8BrN2P/c1-7-9(10)13-12(11-7)8-5-3-2-4-6-8/h2-6H,1H3

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)=100.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.055 g/mol  logS: -2.88308  SlogP: 2.78102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00793877  Sterimol/B1: 2.16838  Sterimol/B2: 2.51219  Sterimol/B3: 2.84474
  Sterimol/B4: 5.42997  Sterimol/L: 13.1301 
 
 Surface and Volume Properties
  Accessible surface: 412.514  Positive charged surface: 193.95  Negative charged surface: 218.563  Volume: 198.625
  Hydrophobic surface: 360.438  Hydrophilic surface: 52.076
 
 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.