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


PUBCHEM-ZINC05276323

 MMsINC code: MMs03230368
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C/2\CCCCC\2C)cc1
InChI:   InChI=1/C13H17N3O2/c1-10-4-2-3-5-13(10)15-14-11-6-8-12(9-7-11)16(17)18/h6-10,14H,2-5H2,1H3/b15-13-/t10-/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)=108.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.36125  SlogP: 3.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047719  Sterimol/B1: 2.20655  Sterimol/B2: 2.85362  Sterimol/B3: 3.72406
  Sterimol/B4: 5.80171  Sterimol/L: 15.3583 
 
 Surface and Volume Properties
  Accessible surface: 470.337  Positive charged surface: 274.549  Negative charged surface: 195.789  Volume: 237.5
  Hydrophobic surface: 357.666  Hydrophilic surface: 112.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.