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


PUBCHEM-ZINC06002370

 MMsINC code: MMs03484480
Type: Neutral
Formula: C14H21N3O4
SMILES:   O(CC(O)CN1CCN(CC1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H21N3O4/c1-15-6-8-16(9-7-15)10-12(18)11-21-14-5-3-2-4-13(14)17(19)20/h2-5,12,18H,6-11H2,1H3/t12-/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)=113.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -1.96757  SlogP: 0.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380021  Sterimol/B1: 3.1011  Sterimol/B2: 3.80538  Sterimol/B3: 4.41303
  Sterimol/B4: 4.77061  Sterimol/L: 17.5077 
 
 Surface and Volume Properties
  Accessible surface: 546.323  Positive charged surface: 387.315  Negative charged surface: 159.009  Volume: 282.375
  Hydrophobic surface: 428.085  Hydrophilic surface: 118.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03484481
PUBCHEM-ZINC06002370