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


CHEMBRIDGE-ZINC04821394

 MMsINC code: MMs00793588
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1cc(ccc1)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C17H14BrN3O/c1-12-10-16(21(20-12)15-8-3-2-4-9-15)19-17(22)13-6-5-7-14(18)11-13/h2-11H,1H3,(H,19,22)

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)=100.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -5.22382  SlogP: 4.19552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024153  Sterimol/B1: 2.24166  Sterimol/B2: 2.6942  Sterimol/B3: 2.82321
  Sterimol/B4: 10.1526  Sterimol/L: 13.6315 
 
 Surface and Volume Properties
  Accessible surface: 556.158  Positive charged surface: 245.704  Negative charged surface: 310.454  Volume: 299.875
  Hydrophobic surface: 513.93  Hydrophilic surface: 42.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.