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


PUBCHEM-ZINC06293446

 MMsINC code: MMs03660991
Type: Neutral
Formula: C10H10Br2N2O
SMILES:   Brc1cc(Br)ccc1NC(=O)NCC=C
InChI:   InChI=1/C10H10Br2N2O/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)

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)=16.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.011 g/mol  logS: -4.1052  SlogP: 3.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201898  Sterimol/B1: 2.097  Sterimol/B2: 3.40015  Sterimol/B3: 3.67191
  Sterimol/B4: 5.56436  Sterimol/L: 15.9948 
 
 Surface and Volume Properties
  Accessible surface: 482.443  Positive charged surface: 191.497  Negative charged surface: 290.946  Volume: 235
  Hydrophobic surface: 365.464  Hydrophilic surface: 116.979
 
 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.