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


IBS-ZINC04715478

 MMsINC code: MMs01889295
Type: Neutral
Formula: C18H12Cl2N2O3
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C(=O)NNC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C18H12Cl2N2O3/c19-13-5-1-11(2-6-13)15-9-10-16(25-15)18(24)22-21-17(23)12-3-7-14(20)8-4-12/h1-10H,(H,21,23)(H,22,24)

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)=82.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.211 g/mol  logS: -7.19873  SlogP: 4.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26661e-07  Sterimol/B1: 2.09975  Sterimol/B2: 2.10131  Sterimol/B3: 3.52056
  Sterimol/B4: 6.69734  Sterimol/L: 21.0335 
 
 Surface and Volume Properties
  Accessible surface: 617.191  Positive charged surface: 248.831  Negative charged surface: 368.359  Volume: 321
  Hydrophobic surface: 510.385  Hydrophilic surface: 106.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.