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


COMGENEX-ZINC06708191

 MMsINC code: MMs01189936
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C19H20N4O2/c1-13-18(19(24)21-12-15-6-4-5-11-20-15)14(2)23(22-13)16-7-9-17(25-3)10-8-16/h4-11H,12H2,1-3H3,(H,21,24)

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)=90.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.02476  SlogP: 3.08914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930204  Sterimol/B1: 2.33627  Sterimol/B2: 2.73376  Sterimol/B3: 5.2916
  Sterimol/B4: 8.62226  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 632.317  Positive charged surface: 408.391  Negative charged surface: 223.926  Volume: 329.875
  Hydrophobic surface: 549.515  Hydrophilic surface: 82.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.