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


IBS-ZINC05352242

 MMsINC code: MMs01943971
Type: Neutral
Formula: C14H12BrN3O
SMILES:   Brc1ccc(Nc2ncnc3oc(C)c(c23)C)cc1
InChI:   InChI=1/C14H12BrN3O/c1-8-9(2)19-14-12(8)13(16-7-17-14)18-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,17,18)

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)=54.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.174 g/mol  logS: -5.9934  SlogP: 4.34574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028618  Sterimol/B1: 2.03914  Sterimol/B2: 2.5493  Sterimol/B3: 2.85419
  Sterimol/B4: 7.22166  Sterimol/L: 16.0874 
 
 Surface and Volume Properties
  Accessible surface: 497.214  Positive charged surface: 251.405  Negative charged surface: 240.508  Volume: 260.5
  Hydrophobic surface: 405.415  Hydrophilic surface: 91.799
 
 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.