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


ASINEX-ZINC04579265

 MMsINC code: MMs00353685
Type: Neutral
Formula: C14H19N3O3
SMILES:   O(\N=C/1\CC(N(CC\1C)C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H19N3O3/c1-10-9-16(3)11(2)8-14(10)15-20-13-6-4-12(5-7-13)17(18)19/h4-7,10-11H,8-9H2,1-3H3/b15-14+/t10-,11-/m0/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)=74.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -3.01155  SlogP: 2.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898873  Sterimol/B1: 2.28824  Sterimol/B2: 2.32036  Sterimol/B3: 4.72542
  Sterimol/B4: 6.75691  Sterimol/L: 16.1516 
 
 Surface and Volume Properties
  Accessible surface: 525.479  Positive charged surface: 334.567  Negative charged surface: 190.912  Volume: 269.5
  Hydrophobic surface: 399.146  Hydrophilic surface: 126.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00353686
ASINEX-ZINC04579265