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


PUBCHEM-ZINC05133403

 MMsINC code: MMs03208322
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=C1NC(=O)CCC1N1C(=O)CCC1=O
InChI:   InChI=1/C9H10N2O4/c12-6-2-1-5(9(15)10-6)11-7(13)3-4-8(11)14/h5H,1-4H2,(H,10,12,15)/t5-/m0/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)=16.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.74952  SlogP: -1.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278332  Sterimol/B1: 2.65938  Sterimol/B2: 2.93631  Sterimol/B3: 4.65811
  Sterimol/B4: 5.29736  Sterimol/L: 10.1904 
 
 Surface and Volume Properties
  Accessible surface: 361.433  Positive charged surface: 204.994  Negative charged surface: 156.44  Volume: 173.25
  Hydrophobic surface: 191.534  Hydrophilic surface: 169.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.