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


NCID-ZINC05084592

 MMsINC code: MMs02438369
Type: Ionized
Formula: C12H13N2O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc2c(cccc2)c1
InChI:   InChI=1/C12H13N2O4/c15-6-9-10(16)11(17)12(18-9)14-5-7-3-1-2-4-8(7)13-14/h1-5,9-12,15-16H,6H2/q-1/t9-,10+,11-,12-/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)=79.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -1.19772  SlogP: 0.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120549  Sterimol/B1: 2.79967  Sterimol/B2: 3.63381  Sterimol/B3: 4.00994
  Sterimol/B4: 6.09349  Sterimol/L: 13.2519 
 
 Surface and Volume Properties
  Accessible surface: 446.668  Positive charged surface: 255.915  Negative charged surface: 185.09  Volume: 224.25
  Hydrophobic surface: 287.991  Hydrophilic surface: 158.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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:  
   
Parent related molecule:


MMs02438368
NCID-ZINC05084592