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


NCID-ZINC01758989

 MMsINC code: MMs02366269
Type: Neutral
Formula: C4H8BrNO2
SMILES:   BrC([N+](=O)[O-])CCC
InChI:   InChI=1/C4H8BrNO2/c1-2-3-4(5)6(7)8/h4H,2-3H2,1H3/t4-/m0/s1

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)=18.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.017 g/mol  logS: -2.36971  SlogP: 2.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154973  Sterimol/B1: 2.45169  Sterimol/B2: 2.8921  Sterimol/B3: 2.92408
  Sterimol/B4: 4.55205  Sterimol/L: 9.7554 
 
 Surface and Volume Properties
  Accessible surface: 311.167  Positive charged surface: 124.512  Negative charged surface: 186.656  Volume: 128.75
  Hydrophobic surface: 130.507  Hydrophilic surface: 180.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.