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


ALFAAESAR-ZINC02033099

 MMsINC code: MMs00022421
Type: Neutral
Formula: C7H7BrN2O
SMILES:   Brc1cc(NC(=O)N)ccc1
InChI:   InChI=1/C7H7BrN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)

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)=7.90384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.05 g/mol  logS: -2.62457  SlogP: 1.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190043  Sterimol/B1: 2.18288  Sterimol/B2: 2.52324  Sterimol/B3: 2.74623
  Sterimol/B4: 5.80498  Sterimol/L: 11.3806 
 
 Surface and Volume Properties
  Accessible surface: 358.2  Positive charged surface: 165.546  Negative charged surface: 192.654  Volume: 158.25
  Hydrophobic surface: 231.267  Hydrophilic surface: 126.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.