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


NCID-ZINC05758020

 MMsINC code: MMs02494310
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(N(N=O)C(C)C)CC
InChI:   InChI=1/C7H14N2O3/c1-4-6(7(10)11)9(8-12)5(2)3/h5-6H,4H2,1-3H3,(H,10,11)/t6-/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)=40.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.97007  SlogP: 1.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185794  Sterimol/B1: 2.29515  Sterimol/B2: 2.88094  Sterimol/B3: 4.02272
  Sterimol/B4: 6.37891  Sterimol/L: 9.4909 
 
 Surface and Volume Properties
  Accessible surface: 357.798  Positive charged surface: 216.995  Negative charged surface: 140.803  Volume: 167.25
  Hydrophobic surface: 215.283  Hydrophilic surface: 142.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02494311
NCID-ZINC05758020