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


PUBCHEM-ZINC00005824

 MMsINC code: MMs02626132
Type: Neutral
Formula: C13H15BrN4O2
SMILES:   Brc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)

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)=40.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.193 g/mol  logS: -3.63658  SlogP: 2.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14746  Sterimol/B1: 2.30167  Sterimol/B2: 3.84413  Sterimol/B3: 4.11977
  Sterimol/B4: 9.50584  Sterimol/L: 13.6368 
 
 Surface and Volume Properties
  Accessible surface: 520.807  Positive charged surface: 368.724  Negative charged surface: 152.084  Volume: 272.875
  Hydrophobic surface: 356.914  Hydrophilic surface: 163.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.