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


PUBCHEM-ZINC00187925

 MMsINC code: MMs02637700
Type: Neutral
Formula: C9H9BrN2O3
SMILES:   Brc1ccc(nc1)NC(=O)CCC(O)=O
InChI:   InChI=1/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

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)=17.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.086 g/mol  logS: -1.49016  SlogP: 1.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114802  Sterimol/B1: 2.28901  Sterimol/B2: 2.46026  Sterimol/B3: 3.06868
  Sterimol/B4: 4.74697  Sterimol/L: 15.8091 
 
 Surface and Volume Properties
  Accessible surface: 440.47  Positive charged surface: 234.471  Negative charged surface: 205.998  Volume: 204.125
  Hydrophobic surface: 281.874  Hydrophilic surface: 158.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02637701
PUBCHEM-ZINC00187925