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


PUBCHEM-ZINC04520852

 MMsINC code: MMs03127614
Type: Neutral
Formula: C8H10N2O3
SMILES:   O(C)c1cc(N)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C8H10N2O3/c1-5-3-7(10(11)12)8(13-2)4-6(5)9/h3-4H,9H2,1-2H3

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)=66.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -2.10684  SlogP: 1.49402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254318  Sterimol/B1: 2.37593  Sterimol/B2: 2.51224  Sterimol/B3: 4.56393
  Sterimol/B4: 5.33918  Sterimol/L: 10.8222 
 
 Surface and Volume Properties
  Accessible surface: 365.241  Positive charged surface: 224.288  Negative charged surface: 140.952  Volume: 163.75
  Hydrophobic surface: 232.757  Hydrophilic surface: 132.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.