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


ASINEX-ZINC04579262

 MMsINC code: MMs00353681
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-/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)=79.037 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: 0.0950707  Sterimol/B1: 2.33798  Sterimol/B2: 2.79864  Sterimol/B3: 4.57502
  Sterimol/B4: 6.54138  Sterimol/L: 16.225 
 
 Surface and Volume Properties
  Accessible surface: 519.586  Positive charged surface: 326.842  Negative charged surface: 192.743  Volume: 266.125
  Hydrophobic surface: 394.329  Hydrophilic surface: 125.257
 
 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


MMs00353682
ASINEX-ZINC04579262