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


ENAMINE-ZINC03912489

 MMsINC code: MMs01530292
Type: Neutral
Formula: C6H9N5O3
SMILES:   OCCNc1ncnc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C6H9N5O3/c7-5-4(11(13)14)6(8-1-2-12)10-3-9-5/h3,12H,1-2H2,(H3,7,8,9,10)

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)=32.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.17 g/mol  logS: -1.01529  SlogP: -0.6288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431143  Sterimol/B1: 2.55756  Sterimol/B2: 2.6322  Sterimol/B3: 3.11784
  Sterimol/B4: 6.60399  Sterimol/L: 11.7634 
 
 Surface and Volume Properties
  Accessible surface: 380.756  Positive charged surface: 256.948  Negative charged surface: 123.808  Volume: 163.75
  Hydrophobic surface: 112.097  Hydrophilic surface: 268.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.