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


CHEMBLOCK-ZINC04629533

 MMsINC code: MMs00567062
Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1cc(-n2nc(c3c2NC(=O)C=C3C)C)ccc1
InChI:   InChI=1/C14H12ClN3O/c1-8-6-12(19)16-14-13(8)9(2)17-18(14)11-5-3-4-10(15)7-11/h3-7H,1-2H3,(H,16,19)

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)=74.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -4.05844  SlogP: 3.18952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337101  Sterimol/B1: 2.62185  Sterimol/B2: 3.26599  Sterimol/B3: 5.07964
  Sterimol/B4: 5.43041  Sterimol/L: 13.6341 
 
 Surface and Volume Properties
  Accessible surface: 471.105  Positive charged surface: 207.97  Negative charged surface: 263.135  Volume: 243.625
  Hydrophobic surface: 397.551  Hydrophilic surface: 73.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.