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


PUBCHEM-ZINC05700034

 MMsINC code: MMs03352846
Type: Neutral
Formula: C12H10BrN3O
SMILES:   Brc1cc(cnc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C12H10BrN3O/c13-11-4-10(7-15-8-11)12(17)16-6-9-2-1-3-14-5-9/h1-5,7-8H,6H2,(H,16,17)

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)=44.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.136 g/mol  logS: -1.87302  SlogP: 2.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622714  Sterimol/B1: 2.60726  Sterimol/B2: 3.13009  Sterimol/B3: 4.61442
  Sterimol/B4: 4.72501  Sterimol/L: 15.7681 
 
 Surface and Volume Properties
  Accessible surface: 474.914  Positive charged surface: 273.29  Negative charged surface: 201.623  Volume: 236.625
  Hydrophobic surface: 395.567  Hydrophilic surface: 79.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.