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


SIAL-ZINC00057285

 MMsINC code: MMs03911765
Type: Neutral
Formula: C12H12Cl2N2O4
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10+,11+,12-/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)=87.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.144 g/mol  logS: -2.73176  SlogP: 1.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100497  Sterimol/B1: 2.83521  Sterimol/B2: 3.58329  Sterimol/B3: 3.72093
  Sterimol/B4: 5.66215  Sterimol/L: 15.0178 
 
 Surface and Volume Properties
  Accessible surface: 495.116  Positive charged surface: 273.117  Negative charged surface: 222  Volume: 253.75
  Hydrophobic surface: 333.998  Hydrophilic surface: 161.118
 
 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


MMs03911766
SIAL-ZINC00057285