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


FRINTON-ZINC01841369

 MMsINC code: MMs01727951
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1cc(N(CC)CC)ccc1
InChI:   InChI=1/C10H14N2O2/c1-3-11(4-2)9-6-5-7-10(8-9)12(13)14/h5-8H,3-4H2,1-2H3

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)=55.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -2.75694  SlogP: 2.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116723  Sterimol/B1: 2.23313  Sterimol/B2: 2.93819  Sterimol/B3: 3.88468
  Sterimol/B4: 6.4702  Sterimol/L: 11.546 
 
 Surface and Volume Properties
  Accessible surface: 397.119  Positive charged surface: 221.657  Negative charged surface: 175.462  Volume: 193
  Hydrophobic surface: 255.469  Hydrophilic surface: 141.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.