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


CHEMBRIDGE-ZINC04947824

 MMsINC code: MMs00812521
Type: Neutral
Formula: C12H19N3O2
SMILES:   O=[N+]([O-])c1ccccc1CN(CCN(C)C)C
InChI:   InChI=1/C12H19N3O2/c1-13(2)8-9-14(3)10-11-6-4-5-7-12(11)15(16)17/h4-7H,8-10H2,1-3H3

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)=84.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -1.94445  SlogP: 1.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800206  Sterimol/B1: 2.41347  Sterimol/B2: 4.12029  Sterimol/B3: 4.14497
  Sterimol/B4: 4.85195  Sterimol/L: 14.4695 
 
 Surface and Volume Properties
  Accessible surface: 466.484  Positive charged surface: 341.626  Negative charged surface: 124.858  Volume: 239.125
  Hydrophobic surface: 395.414  Hydrophilic surface: 71.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00812522
CHEMBRIDGE-ZINC04947824