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


ASINEX-ZINC00283008

 MMsINC code: MMs00107801
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccc(NC(=O)n2nc(cc2C)C)cc1
InChI:   InChI=1/C12H12ClN3O/c1-8-7-9(2)16(15-8)12(17)14-11-5-3-10(13)4-6-11/h3-7H,1-2H3,(H,14,17)

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)=73.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -3.12839  SlogP: 3.23354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024779  Sterimol/B1: 2.28143  Sterimol/B2: 2.44628  Sterimol/B3: 2.79127
  Sterimol/B4: 6.5058  Sterimol/L: 15.4421 
 
 Surface and Volume Properties
  Accessible surface: 470.777  Positive charged surface: 245.868  Negative charged surface: 224.909  Volume: 229.5
  Hydrophobic surface: 414.258  Hydrophilic surface: 56.519
 
 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.