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


KEYORGANICS-ZINC01387765

 MMsINC code: MMs02097395
Type: Neutral
Formula: C13H10ClN3O
SMILES:   Clc1ccc(Nc2nccc(OC)c2C#N)cc1
InChI:   InChI=1/C13H10ClN3O/c1-18-12-6-7-16-13(11(12)8-15)17-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,17)

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)=65.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.696 g/mol  logS: -3.19392  SlogP: 3.35888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240423  Sterimol/B1: 2.54137  Sterimol/B2: 2.72701  Sterimol/B3: 4.03435
  Sterimol/B4: 5.5988  Sterimol/L: 15.6661 
 
 Surface and Volume Properties
  Accessible surface: 476.048  Positive charged surface: 272.177  Negative charged surface: 203.872  Volume: 236
  Hydrophobic surface: 378.683  Hydrophilic surface: 97.365
 
 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.