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


ASINEX-ZINC04118967

 MMsINC code: MMs00305079
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CC(NCC2)C)cc1
InChI:   InChI=1/C11H15N3O2/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16/h2-5,9,12H,6-8H2,1H3/t9-/m1/s1

Download   format file 
Drug Similarity  |  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)=121.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.34551  SlogP: 1.3929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419176  Sterimol/B1: 2.29674  Sterimol/B2: 2.83106  Sterimol/B3: 3.07936
  Sterimol/B4: 5.84255  Sterimol/L: 13.7691 
 
 Surface and Volume Properties
  Accessible surface: 429.279  Positive charged surface: 261.662  Negative charged surface: 167.616  Volume: 209.25
  Hydrophobic surface: 291.108  Hydrophilic surface: 138.171
 
 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


MMs00305080
ASINEX-ZINC04118967