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


ASINEX-ZINC04129863

 MMsINC code: MMs00307062
Type: Neutral
Formula: C19H12BrClN4
SMILES:   Brc1cc2c(N=C(NN=C2c2ccncc2)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C19H12BrClN4/c20-14-3-6-17-16(11-14)18(12-7-9-22-10-8-12)24-25-19(23-17)13-1-4-15(21)5-2-13/h1-11H,(H,23,25)

Download   format file 
Drug Similarity  |  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)=120.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.69 g/mol  logS: -6.44452  SlogP: 4.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817152  Sterimol/B1: 2.83323  Sterimol/B2: 4.42871  Sterimol/B3: 4.6862
  Sterimol/B4: 7.40922  Sterimol/L: 15.8502 
 
 Surface and Volume Properties
  Accessible surface: 595.382  Positive charged surface: 280.399  Negative charged surface: 314.983  Volume: 333.125
  Hydrophobic surface: 537.429  Hydrophilic surface: 57.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.