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


PUBCHEM-ZINC00880486

 MMsINC code: MMs02740992
Type: Neutral
Formula: C16H16N4O4
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1ncc(cc1)CC
InChI:   InChI=1/C16H16N4O4/c1-3-11-4-6-14(17-9-11)16(21)19-18-10-12-8-13(20(22)23)5-7-15(12)24-2/h4-10H,3H2,1-2H3,(H,19,21)/b18-10+

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)=118.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -3.94923  SlogP: 2.32467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113675  Sterimol/B1: 2.03483  Sterimol/B2: 3.45034  Sterimol/B3: 4.73406
  Sterimol/B4: 5.94877  Sterimol/L: 19.5073 
 
 Surface and Volume Properties
  Accessible surface: 586.947  Positive charged surface: 366.339  Negative charged surface: 220.608  Volume: 299.25
  Hydrophobic surface: 392.188  Hydrophilic surface: 194.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.