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


ENAMINE-ZINC02719592

 MMsINC code: MMs01286253
Type: Neutral
Formula: C11H9BrN5+
SMILES:   Brc1ccc(Nc2ncnc3[nH+]c[nH]c23)cc1
InChI:   InChI=1/C11H8BrN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)/p+1

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)=28.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.132 g/mol  logS: -4.46952  SlogP: 2.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00117694  Sterimol/B1: 2.13944  Sterimol/B2: 2.31459  Sterimol/B3: 2.4998
  Sterimol/B4: 6.39971  Sterimol/L: 15.0823 
 
 Surface and Volume Properties
  Accessible surface: 460.147  Positive charged surface: 272.514  Negative charged surface: 187.633  Volume: 228
  Hydrophobic surface: 275.076  Hydrophilic surface: 185.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01286254
ENAMINE-ZINC02719592