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


CHEMBLOCK-ZINC01238572

 MMsINC code: MMs00517910
Type: Neutral
Formula: C11H10ClN3O2
SMILES:   Clc1ccc(NC(=O)c2c(noc2N)C)cc1
InChI:   InChI=1/C11H10ClN3O2/c1-6-9(10(13)17-15-6)11(16)14-8-4-2-7(12)3-5-8/h2-5H,13H2,1H3,(H,14,16)

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)=62.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.673 g/mol  logS: -3.08104  SlogP: 2.47092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920723  Sterimol/B1: 2.05343  Sterimol/B2: 2.61278  Sterimol/B3: 3.90468
  Sterimol/B4: 6.80437  Sterimol/L: 14.1478 
 
 Surface and Volume Properties
  Accessible surface: 451.805  Positive charged surface: 218.424  Negative charged surface: 233.381  Volume: 216
  Hydrophobic surface: 317.734  Hydrophilic surface: 134.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.