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


VITASM-ZINC02768531

 MMsINC code: MMs03951582
Type: Neutral
Formula: C11H16N2O3
SMILES:   O(CC(NCc1ccc([N+](=O)[O-])cc1)C)C
InChI:   InChI=1/C11H16N2O3/c1-9(8-16-2)12-7-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1

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)=55.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -2.38546  SlogP: 1.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110367  Sterimol/B1: 2.30932  Sterimol/B2: 3.01236  Sterimol/B3: 4.14024
  Sterimol/B4: 6.12093  Sterimol/L: 14.4281 
 
 Surface and Volume Properties
  Accessible surface: 465.302  Positive charged surface: 297.242  Negative charged surface: 168.06  Volume: 220.75
  Hydrophobic surface: 345.125  Hydrophilic surface: 120.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03951583
VITASM-ZINC02768531