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


CHEMDIV-ZINC06768809

 MMsINC code: MMs01018211
Type: Neutral
Formula: C15H12BrN3O
SMILES:   Brc1cc(NC(=O)n2ncc3c2cccc3C)ccc1
InChI:   InChI=1/C15H12BrN3O/c1-10-4-2-7-14-13(10)9-17-19(14)15(20)18-12-6-3-5-11(16)8-12/h2-9H,1H3,(H,18,20)

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)=89.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.185 g/mol  logS: -5.17831  SlogP: 4.18742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157292  Sterimol/B1: 2.63801  Sterimol/B2: 3.30717  Sterimol/B3: 3.42062
  Sterimol/B4: 5.65651  Sterimol/L: 16.4324 
 
 Surface and Volume Properties
  Accessible surface: 518.453  Positive charged surface: 249.302  Negative charged surface: 264.139  Volume: 271.125
  Hydrophobic surface: 465.212  Hydrophilic surface: 53.241
 
 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.