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


NCID-ZINC05045707

 MMsINC code: MMs02431260
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-6-2-15(10-5(6)1-13-4-14-10)11-9(18)8(17)7(3-16)19-11/h1-2,4,7-9,11,16-18H,3H2/t7-,8+,9+,11-/m0/s1

Download   format file 
Drug Similarity  |  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)=88.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -2.00759  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117389  Sterimol/B1: 3.44685  Sterimol/B2: 3.86079  Sterimol/B3: 4.54032
  Sterimol/B4: 4.95345  Sterimol/L: 12.8862 
 
 Surface and Volume Properties
  Accessible surface: 465.965  Positive charged surface: 310.778  Negative charged surface: 149.382  Volume: 234.875
  Hydrophobic surface: 264.642  Hydrophilic surface: 201.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.