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


NANOSIN-ZINC04644586

 MMsINC code: MMs02208444
Type: Neutral
Formula: C20H12Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1\C=C/1\N=C(OC\1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H12Cl2N2O3/c1-11-17(18(24-27-11)12-5-3-2-4-6-12)19-23-16(20(25)26-19)9-13-7-8-14(21)10-15(13)22/h2-10H,1H3/b16-9-

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)=104.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.233 g/mol  logS: -7.88051  SlogP: 5.30132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255989  Sterimol/B1: 2.09199  Sterimol/B2: 4.90793  Sterimol/B3: 6.16097
  Sterimol/B4: 9.64767  Sterimol/L: 14.0477 
 
 Surface and Volume Properties
  Accessible surface: 626.819  Positive charged surface: 237.726  Negative charged surface: 389.093  Volume: 338.625
  Hydrophobic surface: 536.159  Hydrophilic surface: 90.66
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.