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


PUBCHEM-ZINC05545508

 MMsINC code: MMs03303410
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(C(O)C(O)C1CO)c1n2c(C=CC=C2)cn1
InChI:   InChI=1/C12H14N2O4/c15-6-8-9(16)10(17)11(18-8)12-13-5-7-3-1-2-4-14(7)12/h1-5,8-11,15-17H,6H2/t8-,9+,10+,11+/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)=84.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -0.42606  SlogP: -0.3699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101795  Sterimol/B1: 2.61405  Sterimol/B2: 3.85824  Sterimol/B3: 4.0025
  Sterimol/B4: 4.5418  Sterimol/L: 13.5734 
 
 Surface and Volume Properties
  Accessible surface: 455.203  Positive charged surface: 310.553  Negative charged surface: 144.65  Volume: 225.125
  Hydrophobic surface: 302.961  Hydrophilic surface: 152.242
 
 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: no related molecules available.