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


ASINEX-ZINC04957089

 MMsINC code: MMs00413063
Type: Neutral
Formula: C19H14BrN3S
SMILES:   Brc1cc2c(N=C(NN=C2c2ccc(cc2)C)c2sccc2)cc1
InChI:   InChI=1/C19H14BrN3S/c1-12-4-6-13(7-5-12)18-15-11-14(20)8-9-16(15)21-19(23-22-18)17-3-2-10-24-17/h2-11H,1H3,(H,21,23)

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)=117.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.312 g/mol  logS: -7.24896  SlogP: 5.25292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697654  Sterimol/B1: 2.82108  Sterimol/B2: 3.08971  Sterimol/B3: 4.12456
  Sterimol/B4: 9.00726  Sterimol/L: 16.0719 
 
 Surface and Volume Properties
  Accessible surface: 609.453  Positive charged surface: 264.646  Negative charged surface: 344.806  Volume: 333.75
  Hydrophobic surface: 563.799  Hydrophilic surface: 45.654
 
 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.