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


CHEMDIV-ZINC06769679

 MMsINC code: MMs01018614
Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(OC)=O)C)C
InChI:   InChI=1/C16H14ClN3O2/c1-9-8-11(16(21)22-3)14-10(2)19-20(15(14)18-9)13-7-5-4-6-12(13)17/h4-8H,1-3H3

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)=94.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -5.10719  SlogP: 3.47734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454089  Sterimol/B1: 2.00023  Sterimol/B2: 3.29927  Sterimol/B3: 3.46525
  Sterimol/B4: 9.08201  Sterimol/L: 15.8812 
 
 Surface and Volume Properties
  Accessible surface: 538.874  Positive charged surface: 318.816  Negative charged surface: 214.941  Volume: 286.375
  Hydrophobic surface: 500.764  Hydrophilic surface: 38.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.