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


NCID-ZINC01686532

 MMsINC code: MMs02319436
Type: Ionized
Formula: C9H13N2O4-
SMILES:   O=C1N(C(C(=O)[O-])(C)C)C(=O)NC1(C)C
InChI:   InChI=1/C9H14N2O4/c1-8(2)5(12)11(7(15)10-8)9(3,4)6(13)14/h1-4H3,(H,10,15)(H,13,14)/p-1

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)=28.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -1.59962  SlogP: -1.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244878  Sterimol/B1: 2.37368  Sterimol/B2: 2.82221  Sterimol/B3: 4.82947
  Sterimol/B4: 5.1468  Sterimol/L: 10.49 
 
 Surface and Volume Properties
  Accessible surface: 388.509  Positive charged surface: 224.963  Negative charged surface: 163.547  Volume: 192.25
  Hydrophobic surface: 182.203  Hydrophilic surface: 206.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02319435
NCID-ZINC01686532