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


PUBCHEM-ZINC02169804

 MMsINC code: MMs02879744
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(NC(=O)CNC)C
InChI:   InChI=1/C6H12N2O3/c1-4(6(10)11)8-5(9)3-7-2/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m1/s1

Download   format file 
Drug Similarity  |  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)=32.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.1469  SlogP: -1.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649019  Sterimol/B1: 2.26222  Sterimol/B2: 2.54243  Sterimol/B3: 3.33093
  Sterimol/B4: 5.1286  Sterimol/L: 12.6793 
 
 Surface and Volume Properties
  Accessible surface: 368.115  Positive charged surface: 273.406  Negative charged surface: 94.7095  Volume: 152.5
  Hydrophobic surface: 186.971  Hydrophilic surface: 181.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02879745
PUBCHEM-ZINC02169804