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


PUBCHEM-ZINC05160070

 MMsINC code: MMs03215807
Type: Neutral
Formula: C9H13N3O5
SMILES:   OC(=O)CN(N=O)C(=O)C1N(CCC1)C(=O)C
InChI:   InChI=1/C9H13N3O5/c1-6(13)11-4-2-3-7(11)9(16)12(10-17)5-8(14)15/h7H,2-5H2,1H3,(H,14,15)/t7-/m0/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)=46.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.219 g/mol  logS: -0.81862  SlogP: -0.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932267  Sterimol/B1: 2.30379  Sterimol/B2: 3.08724  Sterimol/B3: 3.25573
  Sterimol/B4: 6.80726  Sterimol/L: 11.7868 
 
 Surface and Volume Properties
  Accessible surface: 430.567  Positive charged surface: 260.487  Negative charged surface: 170.08  Volume: 206.375
  Hydrophobic surface: 285.501  Hydrophilic surface: 145.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03215808
PUBCHEM-ZINC05160070