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


PUBCHEM-ZINC05830115

 MMsINC code: MMs03404998
Type: Neutral
Formula: C6H8N2O4
SMILES:   OC(=O)C(N)C(CC(O)=O)C#N
InChI:   InChI=1/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/t3-,5+/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)=10.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.71065  SlogP: -0.987216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106991  Sterimol/B1: 2.55945  Sterimol/B2: 3.2763  Sterimol/B3: 3.45621
  Sterimol/B4: 5.13627  Sterimol/L: 10.7852 
 
 Surface and Volume Properties
  Accessible surface: 340.141  Positive charged surface: 195.496  Negative charged surface: 144.645  Volume: 144.25
  Hydrophobic surface: 58.9936  Hydrophilic surface: 281.1474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03404999
PUBCHEM-ZINC05830115