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


IBS-ZINC05516346

 MMsINC code: MMs01954543
Type: Neutral
Formula: C21H19N5O
SMILES:   O=C(Nc1ccc(NC=2n3ncc(c3N=C(C=2)C)-c2ccccc2)cc1)C
InChI:   InChI=1/C21H19N5O/c1-14-12-20(25-18-10-8-17(9-11-18)24-15(2)27)26-21(23-14)19(13-22-26)16-6-4-3-5-7-16/h3-13,25H,1-2H3,(H,24,27)

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)=140.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.417 g/mol  logS: -5.49199  SlogP: 4.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08196  Sterimol/B1: 2.14146  Sterimol/B2: 2.41492  Sterimol/B3: 5.21597
  Sterimol/B4: 8.83337  Sterimol/L: 17.2071 
 
 Surface and Volume Properties
  Accessible surface: 637.869  Positive charged surface: 390.625  Negative charged surface: 247.244  Volume: 345.875
  Hydrophobic surface: 545.716  Hydrophilic surface: 92.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.