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


ASINEX-ZINC04016823

 MMsINC code: MMs00296663
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1CCN(CC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15N3O4/c16-12(9-14-5-7-19-8-6-14)13-10-1-3-11(4-2-10)15(17)18/h1-4H,5-9H2,(H,13,16)

Download   format file 
Drug Similarity  |  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)=103.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.56657  SlogP: 0.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578346  Sterimol/B1: 2.34247  Sterimol/B2: 3.48454  Sterimol/B3: 4.26115
  Sterimol/B4: 4.26342  Sterimol/L: 16.1523 
 
 Surface and Volume Properties
  Accessible surface: 481.437  Positive charged surface: 313.399  Negative charged surface: 168.038  Volume: 238.75
  Hydrophobic surface: 348.764  Hydrophilic surface: 132.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00296664
ASINEX-ZINC04016823