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


IBS-ZINC06720075

 MMsINC code: MMs01967257
Type: Neutral
Formula: C11H9BrN4O
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1[nH]ccc1
InChI:   InChI=1/C11H9BrN4O/c12-9-4-8(5-13-6-9)11(17)16-15-7-10-2-1-3-14-10/h1-7,14H,(H,16,17)/b15-7-

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)=87.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.124 g/mol  logS: -1.96654  SlogP: 1.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126843  Sterimol/B1: 2.47513  Sterimol/B2: 2.55442  Sterimol/B3: 2.77248
  Sterimol/B4: 5.78159  Sterimol/L: 14.8816 
 
 Surface and Volume Properties
  Accessible surface: 460.024  Positive charged surface: 218.922  Negative charged surface: 241.102  Volume: 229.875
  Hydrophobic surface: 322.127  Hydrophilic surface: 137.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.