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


ASINEX-ZINC04321356

 MMsINC code: MMs00325799
Type: Neutral
Formula: C12H16N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC(NC(C1)C)C
InChI:   InChI=1/C12H16N4O4/c1-8-6-14(7-9(2)13-8)11-4-3-10(15(17)18)5-12(11)16(19)20/h3-5,8-9,13H,6-7H2,1-2H3/t8-,9-/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)=153.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -3.46295  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171911  Sterimol/B1: 2.71862  Sterimol/B2: 3.24269  Sterimol/B3: 4.52842
  Sterimol/B4: 6.11648  Sterimol/L: 13.5884 
 
 Surface and Volume Properties
  Accessible surface: 469.573  Positive charged surface: 251.103  Negative charged surface: 218.469  Volume: 246.375
  Hydrophobic surface: 260.523  Hydrophilic surface: 209.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00325800
ASINEX-ZINC04321356