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


NCID-ZINC05723149

 MMsINC code: MMs02489856
Type: Neutral
Formula: C6H9N5O3
SMILES:   O=C1NC(=NC(NCCO)=C1N=O)N
InChI:   InChI=1/C6H9N5O3/c7-6-9-4(8-1-2-12)3(11-14)5(13)10-6/h12H,1-2H2,(H4,7,8,9,10,13)

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)=15.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.17 g/mol  logS: -1.02594  SlogP: -2.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289576  Sterimol/B1: 2.51287  Sterimol/B2: 2.79416  Sterimol/B3: 3.54553
  Sterimol/B4: 6.2484  Sterimol/L: 11.2913 
 
 Surface and Volume Properties
  Accessible surface: 381.283  Positive charged surface: 260.42  Negative charged surface: 120.864  Volume: 161.625
  Hydrophobic surface: 142.067  Hydrophilic surface: 239.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.