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


CHEMBRIDGE-ZINC00200369

 MMsINC code: MMs00595117
Type: Neutral
Formula: C11H10BrClN2O
SMILES:   Brc1ccc2N\C(=C\N(C)C)\C(=O)c2c1Cl
InChI:   InChI=1/C11H10BrClN2O/c1-15(2)5-8-11(16)9-7(14-8)4-3-6(12)10(9)13/h3-5,14H,1-2H3/b8-5+

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)=120.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.571 g/mol  logS: -3.69578  SlogP: 3.1137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302053  Sterimol/B1: 2.23014  Sterimol/B2: 3.26419  Sterimol/B3: 3.79031
  Sterimol/B4: 5.1836  Sterimol/L: 13.7036 
 
 Surface and Volume Properties
  Accessible surface: 447.711  Positive charged surface: 250.065  Negative charged surface: 197.646  Volume: 229
  Hydrophobic surface: 406.394  Hydrophilic surface: 41.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.