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


NCID-ZINC05066645

 MMsINC code: MMs02436750
Type: Neutral
Formula: C9H15N3O4
SMILES:   O1C(C2OC(OC2C1OC)(C)C)CN=[N+]=[N-]
InChI:   InChI=1/C9H15N3O4/c1-9(2)15-6-5(4-11-12-10)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8+/m1/s1

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)=72.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: -1.21601  SlogP: 1.1881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268714  Sterimol/B1: 2.1731  Sterimol/B2: 4.96306  Sterimol/B3: 5.12331
  Sterimol/B4: 5.9718  Sterimol/L: 11.2175 
 
 Surface and Volume Properties
  Accessible surface: 444.186  Positive charged surface: 299.037  Negative charged surface: 145.149  Volume: 207.375
  Hydrophobic surface: 276.428  Hydrophilic surface: 167.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.