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


CHEMBRIDGE-ZINC04687583

 MMsINC code: MMs00776858
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NCC=C
InChI:   InChI=1/C13H17N3O2/c1-2-7-14-12-10-11(15-8-3-4-9-15)5-6-13(12)16(17)18/h2,5-6,10,14H,1,3-4,7-9H2

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)=128.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -2.94759  SlogP: 2.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053356  Sterimol/B1: 2.097  Sterimol/B2: 2.42062  Sterimol/B3: 3.66733
  Sterimol/B4: 8.18402  Sterimol/L: 13.9008 
 
 Surface and Volume Properties
  Accessible surface: 477.486  Positive charged surface: 288.515  Negative charged surface: 188.971  Volume: 241.5
  Hydrophobic surface: 322.862  Hydrophilic surface: 154.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.