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


ASINEX-ZINC00752113

 MMsINC code: MMs00156444
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1ccc(Nc2nc(nc(c2)C)-c2ccccc2O)cc1
InChI:   InChI=1/C17H14BrN3O/c1-11-10-16(20-13-8-6-12(18)7-9-13)21-17(19-11)14-4-2-3-5-15(14)22/h2-10,22H,1H3,(H,19,20,21)

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)=69.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -5.94681  SlogP: 4.66372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320712  Sterimol/B1: 2.31605  Sterimol/B2: 2.74338  Sterimol/B3: 2.88221
  Sterimol/B4: 9.87702  Sterimol/L: 14.0464 
 
 Surface and Volume Properties
  Accessible surface: 557.864  Positive charged surface: 280.523  Negative charged surface: 271.502  Volume: 300.875
  Hydrophobic surface: 482.552  Hydrophilic surface: 75.312
 
 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.