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


CHEMSTAR-ZINC00220787

 MMsINC code: MMs01073784
Type: Neutral
Formula: C15H14ClN3O3
SMILES:   Clc1cc(cc(OCC)c1O)\C=N\NC(=O)c1ccncc1
InChI:   InChI=1/C15H14ClN3O3/c1-2-22-13-8-10(7-12(16)14(13)20)9-18-19-15(21)11-3-5-17-6-4-11/h3-9,20H,2H2,1H3,(H,19,21)/b18-9+

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)=91.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.748 g/mol  logS: -3.02994  SlogP: 2.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498473  Sterimol/B1: 2.37928  Sterimol/B2: 2.38436  Sterimol/B3: 2.57094
  Sterimol/B4: 8.68461  Sterimol/L: 17.7605 
 
 Surface and Volume Properties
  Accessible surface: 577.083  Positive charged surface: 356.32  Negative charged surface: 220.763  Volume: 285.125
  Hydrophobic surface: 412.846  Hydrophilic surface: 164.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01073785
CHEMSTAR-ZINC00220787