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


NCID-ZINC05759543

 MMsINC code: MMs02495469
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1nccc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2/t6-,8+,9+,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)=111.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -1.05059  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731962  Sterimol/B1: 2.73339  Sterimol/B2: 3.71708  Sterimol/B3: 3.88454
  Sterimol/B4: 5.76056  Sterimol/L: 12.8554 
 
 Surface and Volume Properties
  Accessible surface: 456.605  Positive charged surface: 282.71  Negative charged surface: 173.896  Volume: 232.5
  Hydrophobic surface: 265.967  Hydrophilic surface: 190.638
 
 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


MMs02495470
NCID-ZINC05759543