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


ENAMINE-ZINC03560214

 MMsINC code: MMs01508548
Type: Neutral
Formula: C19H14Cl2N2O4
SMILES:   Clc1n(nc(C)c1\C=C\C(=O)C=1C(OC(=CC=1O)C)=O)-c1cc(Cl)ccc1
InChI:   InChI=1/C19H14Cl2N2O4/c1-10-8-16(25)17(19(26)27-10)15(24)7-6-14-11(2)22-23(18(14)21)13-5-3-4-12(20)9-13/h3-9,25H,1-2H3/b7-6+

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)=116.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.237 g/mol  logS: -6.08819  SlogP: 4.34252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540877  Sterimol/B1: 2.1916  Sterimol/B2: 2.60664  Sterimol/B3: 5.34908
  Sterimol/B4: 9.14538  Sterimol/L: 17.4644 
 
 Surface and Volume Properties
  Accessible surface: 630.928  Positive charged surface: 291.758  Negative charged surface: 339.17  Volume: 343.875
  Hydrophobic surface: 504.335  Hydrophilic surface: 126.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01508549
ENAMINE-ZINC03560214