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


ASINEX-ZINC01330671

 MMsINC code: MMs00237368
Type: Neutral
Formula: C19H14Cl2N4O
SMILES:   Clc1cc(Cl)ccc1CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H14Cl2N4O/c1-12-2-6-15(7-3-12)25-18-16(9-23-25)19(26)24(11-22-18)10-13-4-5-14(20)8-17(13)21/h2-9,11H,10H2,1H3

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)=80.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.254 g/mol  logS: -6.15731  SlogP: 5.06972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583025  Sterimol/B1: 3.2387  Sterimol/B2: 4.1478  Sterimol/B3: 4.51518
  Sterimol/B4: 6.79634  Sterimol/L: 17.6597 
 
 Surface and Volume Properties
  Accessible surface: 604.343  Positive charged surface: 291.028  Negative charged surface: 313.315  Volume: 335.75
  Hydrophobic surface: 530.398  Hydrophilic surface: 73.945
 
 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.