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


PUBCHEM-ZINC01091601

 MMsINC code: MMs02767923
Type: Neutral
Formula: C19H16Cl2N2O
SMILES:   Clc1ccc(\N=C\c2cc(n(c2C)-c2ccc(Cl)cc2)C)cc1O
InChI:   InChI=1/C19H16Cl2N2O/c1-12-9-14(11-22-16-5-8-18(21)19(24)10-16)13(2)23(12)17-6-3-15(20)4-7-17/h3-11,24H,1-2H3/b22-11+

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)=89.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.256 g/mol  logS: -5.20412  SlogP: 5.85714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492593  Sterimol/B1: 2.22789  Sterimol/B2: 2.24046  Sterimol/B3: 4.32247
  Sterimol/B4: 7.38793  Sterimol/L: 19.0759 
 
 Surface and Volume Properties
  Accessible surface: 606.827  Positive charged surface: 291.049  Negative charged surface: 315.777  Volume: 331.75
  Hydrophobic surface: 539.52  Hydrophilic surface: 67.307
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.