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


ACROSORGANICS-ZINC06661391

 MMsINC code: MMs00018936
Type: Neutral
Formula: C16H18N4O4
SMILES:   OCCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C16H18N4O4/c21-11-9-19(10-12-22)15-5-1-13(2-6-15)17-18-14-3-7-16(8-4-14)20(23)24/h1-8,21-22H,9-12H2/b18-17-

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)=180.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.344 g/mol  logS: -3.59024  SlogP: 2.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198872  Sterimol/B1: 3.4613  Sterimol/B2: 4.32155  Sterimol/B3: 5.39342
  Sterimol/B4: 6.01109  Sterimol/L: 13.1606 
 
 Surface and Volume Properties
  Accessible surface: 551.833  Positive charged surface: 327.117  Negative charged surface: 224.716  Volume: 300
  Hydrophobic surface: 368.96  Hydrophilic surface: 182.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.