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


AURORAFEINCHEMIE-ZINC06665213

 MMsINC code: MMs00477712
Type: Tautomer
Formula: C19H12BrN5
SMILES:   Brc1ccc(cc1)-c1nn(c2nc(N)c(cc12)C#N)-c1ccccc1
InChI:   InChI=1/C19H12BrN5/c20-14-8-6-12(7-9-14)17-16-10-13(11-21)18(22)23-19(16)25(24-17)15-4-2-1-3-5-15/h1-10H,(H2,22,23)

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)=98.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.244 g/mol  logS: -7.23303  SlogP: 4.30388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369967  Sterimol/B1: 2.76783  Sterimol/B2: 2.95251  Sterimol/B3: 3.02936
  Sterimol/B4: 9.78757  Sterimol/L: 16.6158 
 
 Surface and Volume Properties
  Accessible surface: 600.258  Positive charged surface: 269.971  Negative charged surface: 325.099  Volume: 324.625
  Hydrophobic surface: 443.315  Hydrophilic surface: 156.943
 
 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:  
   
Parent related molecule:


MMs00477711
AURORAFEINCHEMIE-ZINC06665213