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


PUBCHEM-ZINC06374018

 MMsINC code: MMs03691377
Type: Neutral
Formula: C15H13ClN2O2
SMILES:   Clc1cc(/C(=N/NC(=O)c2ccccc2)/C)c(O)cc1
InChI:   InChI=1/C15H13ClN2O2/c1-10(13-9-12(16)7-8-14(13)19)17-18-15(20)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,18,20)/b17-10-

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)=91.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.734 g/mol  logS: -4.21665  SlogP: 3.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886295  Sterimol/B1: 2.37624  Sterimol/B2: 3.88098  Sterimol/B3: 4.38853
  Sterimol/B4: 7.6784  Sterimol/L: 12.9567 
 
 Surface and Volume Properties
  Accessible surface: 511.265  Positive charged surface: 247.437  Negative charged surface: 263.828  Volume: 266.375
  Hydrophobic surface: 414.089  Hydrophilic surface: 97.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.