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


NCID-ZINC01725639

 MMsINC code: MMs02349460
Type: Neutral
Formula: C3H2Br2N2O2
SMILES:   BrN1C(=O)CN(Br)C1=O
InChI:   InChI=1/C3H2Br2N2O2/c4-6-1-2(8)7(5)3(6)9/h1H2

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)=6.67068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.869 g/mol  logS: -2.3394  SlogP: 0.8704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653466  Sterimol/B1: 2.38067  Sterimol/B2: 2.38244  Sterimol/B3: 2.69596
  Sterimol/B4: 5.07386  Sterimol/L: 10.0167 
 
 Surface and Volume Properties
  Accessible surface: 316.305  Positive charged surface: 257.985  Negative charged surface: 58.3202  Volume: 137
  Hydrophobic surface: 222.938  Hydrophilic surface: 93.367
 
 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.