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


IBS-ZINC05272427

 MMsINC code: MMs01936592
Type: Neutral
Formula: C13H12BrN3O
SMILES:   Brc1cc2c3ncnc(NC(C)C)c3oc2cc1
InChI:   InChI=1/C13H12BrN3O/c1-7(2)17-13-12-11(15-6-16-13)9-5-8(14)3-4-10(9)18-12/h3-7H,1-2H3,(H,15,16,17)

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)=34.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.163 g/mol  logS: -5.40108  SlogP: 3.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390281  Sterimol/B1: 2.14595  Sterimol/B2: 4.42637  Sterimol/B3: 4.60728
  Sterimol/B4: 4.94842  Sterimol/L: 15.6782 
 
 Surface and Volume Properties
  Accessible surface: 493.687  Positive charged surface: 281.355  Negative charged surface: 206.832  Volume: 247.875
  Hydrophobic surface: 362.073  Hydrophilic surface: 131.614
 
 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.