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


CHEMBLOCK-ZINC04035880

 MMsINC code: MMs00541751
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NC1CC1
InChI:   InChI=1/C13H17N3O2/c17-16(18)13-6-5-11(15-7-1-2-8-15)9-12(13)14-10-3-4-10/h5-6,9-10,14H,1-4,7-8H2

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)=136.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.00374  SlogP: 2.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642433  Sterimol/B1: 2.44566  Sterimol/B2: 3.63553  Sterimol/B3: 3.75301
  Sterimol/B4: 6.56377  Sterimol/L: 12.7293 
 
 Surface and Volume Properties
  Accessible surface: 476.961  Positive charged surface: 293.426  Negative charged surface: 183.534  Volume: 241.5
  Hydrophobic surface: 333.13  Hydrophilic surface: 143.831
 
 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.