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


NCID-ZINC04715189

 MMsINC code: MMs02396142
Type: Neutral
Formula: C5H2Br2N4
SMILES:   Brc1ncnc2[nH]c(Br)nc12
InChI:   InChI=1/C5H2Br2N4/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H,8,9,10,11)

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)=21.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.907 g/mol  logS: -4.56572  SlogP: 1.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.49712e-07  Sterimol/B1: 2.16598  Sterimol/B2: 2.1675  Sterimol/B3: 2.40715
  Sterimol/B4: 6.18343  Sterimol/L: 10.6445 
 
 Surface and Volume Properties
  Accessible surface: 349.686  Positive charged surface: 120.798  Negative charged surface: 228.888  Volume: 159.5
  Hydrophobic surface: 233.281  Hydrophilic surface: 116.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.