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


NCID-ZINC01636114

 MMsINC code: MMs02279638
Type: Neutral
Formula: C10H12N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(OCC=C)=O
InChI:   InChI=1/C10H12N2O4/c1-3-4-16-8(13)6-12-5-7(2)9(14)11-10(12)15/h3,5H,1,4,6H2,2H3,(H,11,14,15)

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)=5.23052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -1.22841  SlogP: 0.1712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576257  Sterimol/B1: 2.32856  Sterimol/B2: 2.85784  Sterimol/B3: 3.50075
  Sterimol/B4: 6.40727  Sterimol/L: 14.6573 
 
 Surface and Volume Properties
  Accessible surface: 444.729  Positive charged surface: 265.26  Negative charged surface: 179.469  Volume: 202.75
  Hydrophobic surface: 225.502  Hydrophilic surface: 219.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.