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


KEYORGANICS-ZINC04025553

 MMsINC code: MMs02117607
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1ccc(cc1)C(O)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C16H13ClN2O/c17-14-5-1-12(2-6-14)16(20)13-3-7-15(8-4-13)19-10-9-18-11-19/h1-11,16,20H/t16-/m1/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)=74.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.746 g/mol  logS: -3.98018  SlogP: 3.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126246  Sterimol/B1: 2.45434  Sterimol/B2: 3.64398  Sterimol/B3: 5.38017
  Sterimol/B4: 5.72613  Sterimol/L: 15.4132 
 
 Surface and Volume Properties
  Accessible surface: 495.326  Positive charged surface: 244.823  Negative charged surface: 250.503  Volume: 267.125
  Hydrophobic surface: 420.001  Hydrophilic surface: 75.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.