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


ASINEX-ZINC02476936

 MMsINC code: MMs00272515
Type: Neutral
Formula: C12H15N3O4
SMILES:   OCCCc1nc2cc([N+](=O)[O-])ccc2n1CCO
InChI:   InChI=1/C12H15N3O4/c16-6-1-2-12-13-10-8-9(15(18)19)3-4-11(10)14(12)5-7-17/h3-4,8,16-17H,1-2,5-7H2

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)=41.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.15236  SlogP: 1.12807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653902  Sterimol/B1: 2.40034  Sterimol/B2: 3.76867  Sterimol/B3: 4.7802
  Sterimol/B4: 5.66473  Sterimol/L: 15.1994 
 
 Surface and Volume Properties
  Accessible surface: 490.224  Positive charged surface: 299.487  Negative charged surface: 190.737  Volume: 238
  Hydrophobic surface: 274.855  Hydrophilic surface: 215.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.