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


ASINEX-ZINC03884754

 MMsINC code: MMs00291855
Type: Neutral
Formula: C12H13N3O6
SMILES:   OC(=O)C1CCN(CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13N3O6/c16-12(17)8-3-5-13(6-4-8)10-2-1-9(14(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)

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)=117.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -3.19745  SlogP: 1.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936606  Sterimol/B1: 2.49058  Sterimol/B2: 3.52534  Sterimol/B3: 3.72127
  Sterimol/B4: 6.72073  Sterimol/L: 15.4419 
 
 Surface and Volume Properties
  Accessible surface: 471.941  Positive charged surface: 237.697  Negative charged surface: 234.244  Volume: 242
  Hydrophobic surface: 223.251  Hydrophilic surface: 248.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00291856
ASINEX-ZINC03884754