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


PUBCHEM-ZINC05116375

 MMsINC code: MMs03204123
Type: Neutral
Formula: C12H14Br2N4O
SMILES:   Brc1nc(Br)n(C)c1C(O)(Cc1ncc(nc1)C)C
InChI:   InChI=1/C12H14Br2N4O/c1-7-5-16-8(6-15-7)4-12(2,19)9-10(13)17-11(14)18(9)3/h5-6,19H,4H2,1-3H3/t12-/m1/s1

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)=82.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.079 g/mol  logS: -3.00744  SlogP: 3.16439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072588  Sterimol/B1: 3.27213  Sterimol/B2: 3.27503  Sterimol/B3: 3.72571
  Sterimol/B4: 6.03145  Sterimol/L: 16.0025 
 
 Surface and Volume Properties
  Accessible surface: 513.15  Positive charged surface: 268.886  Negative charged surface: 244.264  Volume: 281.625
  Hydrophobic surface: 429.897  Hydrophilic surface: 83.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.