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


NCID-ZINC04934103

 MMsINC code: MMs02416944
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1CC(O)C(O)C(O)C1C1=CNC(=O)NC1=O
InChI:   InChI=1/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6+,7+/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)=44.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.1065  SlogP: -2.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141454  Sterimol/B1: 2.49688  Sterimol/B2: 3.49825  Sterimol/B3: 3.8321
  Sterimol/B4: 5.03578  Sterimol/L: 12.9918 
 
 Surface and Volume Properties
  Accessible surface: 397.545  Positive charged surface: 281.871  Negative charged surface: 115.674  Volume: 196
  Hydrophobic surface: 139.397  Hydrophilic surface: 258.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.