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


ASINEX-ZINC03877863

MMsINC code: MMs00291149

Type: Neutral
Formula: C11H16N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1N
InChI:   InChI=1/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3

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)=144.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.87013  SlogP: 0.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383478  Sterimol/B1: 2.80247  Sterimol/B2: 3.27271  Sterimol/B3: 3.89075
  Sterimol/B4: 4.18422  Sterimol/L: 14.3223 
 
 Surface and Volume Properties
  Accessible surface: 441.458  Positive charged surface: 310.792  Negative charged surface: 130.666  Volume: 220.75
  Hydrophobic surface: 298.913  Hydrophilic surface: 142.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00291150
ASINEX-ZINC03877863