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


ASINEX-ZINC00179312

 MMsINC code: MMs00085827
Type: Neutral
Formula: C10H12N2O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C\C(OCC)=O
InChI:   InChI=1/C10H12N2O4/c1-3-16-8(13)5-4-7-6(2)11-10(15)12-9(7)14/h4-5H,3H2,1-2H3,(H2,11,12,14,15)/b5-4+

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)=16.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -1.97  SlogP: 0.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134948  Sterimol/B1: 2.44329  Sterimol/B2: 2.55307  Sterimol/B3: 3.78947
  Sterimol/B4: 4.71979  Sterimol/L: 14.9445 
 
 Surface and Volume Properties
  Accessible surface: 438.341  Positive charged surface: 267.435  Negative charged surface: 170.906  Volume: 201
  Hydrophobic surface: 225.588  Hydrophilic surface: 212.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.