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


CHEMDIV-ZINC05032603

 MMsINC code: MMs00980895
Type: Neutral
Formula: C21H20N6O3
SMILES:   O(CC)c1ccc(NC(=O)CN2C=Nc3n(nnc3C2=O)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H20N6O3/c1-3-30-17-10-6-15(7-11-17)23-18(28)12-26-13-22-20-19(21(26)29)24-25-27(20)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,23,28)

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)=120.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.96803  SlogP: 2.72872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408925  Sterimol/B1: 2.4384  Sterimol/B2: 3.5333  Sterimol/B3: 4.47311
  Sterimol/B4: 7.54378  Sterimol/L: 22.3004 
 
 Surface and Volume Properties
  Accessible surface: 696.63  Positive charged surface: 408.919  Negative charged surface: 287.711  Volume: 373.625
  Hydrophobic surface: 512.823  Hydrophilic surface: 183.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.