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


IBS-ZINC00257446

 MMsINC code: MMs01733840
Type: Neutral
Formula: C12H9BrN4O
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1ccncc1
InChI:   InChI=1/C12H9BrN4O/c13-11-5-10(7-15-8-11)12(18)17-16-6-9-1-3-14-4-2-9/h1-8H,(H,17,18)/b16-6+

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)=73.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.135 g/mol  logS: -2.11226  SlogP: 2.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.64763e-07  Sterimol/B1: 2.16418  Sterimol/B2: 2.16782  Sterimol/B3: 2.54712
  Sterimol/B4: 5.20861  Sterimol/L: 16.7636 
 
 Surface and Volume Properties
  Accessible surface: 485.09  Positive charged surface: 281.441  Negative charged surface: 203.649  Volume: 243.625
  Hydrophobic surface: 381.281  Hydrophilic surface: 103.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.