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


NCID-ZINC05208099

 MMsINC code: MMs02448827
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1cccc2
InChI:   InChI=1/C12H14N2O4/c15-6-9-10(16)11(17)12(18-9)14-8-4-2-1-3-7(8)5-13-14/h1-5,9-12,15-17H,6H2/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)=95.0233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.1262  SlogP: -0.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116479  Sterimol/B1: 3.35726  Sterimol/B2: 3.88909  Sterimol/B3: 4.05508
  Sterimol/B4: 4.55722  Sterimol/L: 13.6472 
 
 Surface and Volume Properties
  Accessible surface: 458.842  Positive charged surface: 303.32  Negative charged surface: 149.678  Volume: 225.625
  Hydrophobic surface: 298.241  Hydrophilic surface: 160.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02448828
NCID-ZINC05208099