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


NCID-ZINC04707238

 MMsINC code: MMs02395344
Type: Neutral
Formula: C12H11N3O4
SMILES:   O(CC)C(=O)/C(=C/Nc1ccc([N+](=O)[O-])cc1)/C#N
InChI:   InChI=1/C12H11N3O4/c1-2-19-12(16)9(7-13)8-14-10-3-5-11(6-4-10)15(17)18/h3-6,8,14H,2H2,1H3/b9-8-

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)=70.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.237 g/mol  logS: -3.36648  SlogP: 1.97728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771761  Sterimol/B1: 2.46159  Sterimol/B2: 2.58774  Sterimol/B3: 3.28818
  Sterimol/B4: 6.27881  Sterimol/L: 16.5606 
 
 Surface and Volume Properties
  Accessible surface: 500.685  Positive charged surface: 247.942  Negative charged surface: 252.743  Volume: 231.625
  Hydrophobic surface: 282.085  Hydrophilic surface: 218.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.