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


PUBCHEM-ZINC06350042

 MMsINC code: MMs03680040
Type: Neutral
Formula: C8H13N3O2
SMILES:   O(C(=O)C1CCCC1N=[N+]=[N-])CC
InChI:   InChI=1/C8H13N3O2/c1-2-13-8(12)6-4-3-5-7(6)10-11-9/h6-7H,2-5H2,1H3/t6-,7+/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)=41.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.00267  SlogP: 2.0285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.078417  Sterimol/B1: 2.81728  Sterimol/B2: 3.19661  Sterimol/B3: 3.49758
  Sterimol/B4: 5.66504  Sterimol/L: 11.896 
 
 Surface and Volume Properties
  Accessible surface: 394.717  Positive charged surface: 264.062  Negative charged surface: 130.656  Volume: 172.75
  Hydrophobic surface: 271.572  Hydrophilic surface: 123.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.