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


PUBCHEM-ZINC03160648

 MMsINC code: MMs03003332
Type: Neutral
Formula: C10H12N2O4
SMILES:   OC(C(NC(=O)c1ccncc1)C(O)=O)C
InChI:   InChI=1/C10H12N2O4/c1-6(13)8(10(15)16)12-9(14)7-2-4-11-5-3-7/h2-6,8,13H,1H3,(H,12,14)(H,15,16)/t6-,8-/m1/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)=51.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.39338  SlogP: -0.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757288  Sterimol/B1: 2.13081  Sterimol/B2: 2.39426  Sterimol/B3: 3.5953
  Sterimol/B4: 6.29262  Sterimol/L: 12.2928 
 
 Surface and Volume Properties
  Accessible surface: 418.714  Positive charged surface: 279.651  Negative charged surface: 139.063  Volume: 199.375
  Hydrophobic surface: 236.54  Hydrophilic surface: 182.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03003333
PUBCHEM-ZINC03160648