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


ASINEX-ZINC00850405

 MMsINC code: MMs00192189
Type: Neutral
Formula: C19H17BrN4O
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)N2CCN(CC2)C=O)cc1
InChI:   InChI=1/C19H17BrN4O/c20-15-6-7-17-16(12-15)18(14-4-2-1-3-5-14)22-19(21-17)24-10-8-23(13-25)9-11-24/h1-7,12-13H,8-11H2

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)=110.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.276 g/mol  logS: -6.26084  SlogP: 3.3377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553198  Sterimol/B1: 2.47772  Sterimol/B2: 3.33488  Sterimol/B3: 3.34097
  Sterimol/B4: 9.47654  Sterimol/L: 15.2187 
 
 Surface and Volume Properties
  Accessible surface: 610.421  Positive charged surface: 351.874  Negative charged surface: 250.702  Volume: 336.375
  Hydrophobic surface: 512.537  Hydrophilic surface: 97.884
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.