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


CHEMSTAR-ZINC00161371

 MMsINC code: MMs01073271
Type: Neutral
Formula: C6H7BrN2O2
SMILES:   BrC1=CN(C)C(=O)N(C)C1=O
InChI:   InChI=1/C6H7BrN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3

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)=4.82726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.038 g/mol  logS: -1.36015  SlogP: 0.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434045  Sterimol/B1: 2.3748  Sterimol/B2: 2.37614  Sterimol/B3: 2.88084
  Sterimol/B4: 6.86084  Sterimol/L: 9.5053 
 
 Surface and Volume Properties
  Accessible surface: 341.229  Positive charged surface: 192.7  Negative charged surface: 148.529  Volume: 156.625
  Hydrophobic surface: 272.898  Hydrophilic surface: 68.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.