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


PUBCHEM-ZINC04472498

 MMsINC code: MMs03123944
Type: Neutral
Formula: C12H11BrN2O3
SMILES:   Brc1cc(ccc1O)\C=C\1/NC(=O)N(CC)C/1=O
InChI:   InChI=1/C12H11BrN2O3/c1-2-15-11(17)9(14-12(15)18)6-7-3-4-10(16)8(13)5-7/h3-6,16H,2H2,1H3,(H,14,18)/b9-6+

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)=36.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.135 g/mol  logS: -3.42941  SlogP: 2.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509427  Sterimol/B1: 2.85248  Sterimol/B2: 3.43273  Sterimol/B3: 3.58768
  Sterimol/B4: 6.12322  Sterimol/L: 12.5847 
 
 Surface and Volume Properties
  Accessible surface: 466.899  Positive charged surface: 246.48  Negative charged surface: 220.42  Volume: 241.375
  Hydrophobic surface: 311.043  Hydrophilic surface: 155.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.