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


ENAMINE-ZINC05429557

 MMsINC code: MMs01612182
Type: Neutral
Formula: C10H10N2O4
SMILES:   O(C(C#N)C)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H10N2O4/c1-7(6-11)16-10-4-3-8(15-2)5-9(10)12(13)14/h3-5,7H,1-2H3/t7-/m1/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)=76.6191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.98045  SlogP: 1.89428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614949  Sterimol/B1: 2.18515  Sterimol/B2: 2.40383  Sterimol/B3: 4.28531
  Sterimol/B4: 7.1744  Sterimol/L: 13.6007 
 
 Surface and Volume Properties
  Accessible surface: 415.56  Positive charged surface: 229.628  Negative charged surface: 185.932  Volume: 197.875
  Hydrophobic surface: 232.468  Hydrophilic surface: 183.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.