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


ASINEX-ZINC01060317

 MMsINC code: MMs00228300
Type: Neutral
Formula: C8H10N6O4
SMILES:   o1nc(N)c(OCCn2c(ncc2[N+](=O)[O-])C)n1
InChI:   InChI=1/C8H10N6O4/c1-5-10-4-6(14(15)16)13(5)2-3-17-8-7(9)11-18-12-8/h4H,2-3H2,1H3,(H2,9,11)

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)=36.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.206 g/mol  logS: -1.80418  SlogP: 0.41032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108356  Sterimol/B1: 2.11533  Sterimol/B2: 3.12093  Sterimol/B3: 4.17299
  Sterimol/B4: 7.74478  Sterimol/L: 13.1589 
 
 Surface and Volume Properties
  Accessible surface: 447.019  Positive charged surface: 268.708  Negative charged surface: 178.311  Volume: 205.5
  Hydrophobic surface: 183.717  Hydrophilic surface: 263.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.