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


NCID-ZINC01668644

 MMsINC code: MMs02304734
Type: Neutral
Formula: C6H12N2O4
SMILES:   O(C(=O)NCCNC(OC)=O)C
InChI:   InChI=1/C6H12N2O4/c1-11-5(9)7-3-4-8-6(10)12-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)

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)=-16.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: -0.08932  SlogP: -0.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183114  Sterimol/B1: 2.375  Sterimol/B2: 2.37549  Sterimol/B3: 2.94735
  Sterimol/B4: 3.11729  Sterimol/L: 15.3877 
 
 Surface and Volume Properties
  Accessible surface: 397.412  Positive charged surface: 327.326  Negative charged surface: 70.0866  Volume: 162.875
  Hydrophobic surface: 258.401  Hydrophilic surface: 139.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.