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


ACDBLOCKS-ZINC00331800

 MMsINC code: MMs00000184
Type: Neutral
Formula: C5H4Br2N2
SMILES:   Brc1nc(Br)ccc1N
InChI:   InChI=1/C5H4Br2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,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)=38.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.909 g/mol  logS: -2.65092  SlogP: 2.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.97106e-07  Sterimol/B1: 2.16481  Sterimol/B2: 2.1682  Sterimol/B3: 2.51667
  Sterimol/B4: 5.936  Sterimol/L: 9.97268 
 
 Surface and Volume Properties
  Accessible surface: 335.701  Positive charged surface: 97.4574  Negative charged surface: 238.244  Volume: 151.375
  Hydrophobic surface: 264.399  Hydrophilic surface: 71.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.