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


PUBCHEM-ZINC06068633

 MMsINC code: MMs03521507
Type: Neutral
Formula: C9H12N2O4
SMILES:   OC=1C(=O)C=CN(CC(N)C(O)=O)C=1C
InChI:   InChI=1/C9H12N2O4/c1-5-8(13)7(12)2-3-11(5)4-6(10)9(14)15/h2-3,6,13H,4,10H2,1H3,(H,14,15)/t6-/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)=63.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.1812  SlogP: -0.4138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840789  Sterimol/B1: 2.19262  Sterimol/B2: 2.8734  Sterimol/B3: 3.26501
  Sterimol/B4: 6.45684  Sterimol/L: 12.0641 
 
 Surface and Volume Properties
  Accessible surface: 380.905  Positive charged surface: 221.518  Negative charged surface: 159.387  Volume: 187.25
  Hydrophobic surface: 160.557  Hydrophilic surface: 220.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03521508
PUBCHEM-ZINC06068633


MMs03521509
PUBCHEM-ZINC06068633