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


IFLAB-ZINC05143539

 MMsINC code: MMs02070225
Type: Neutral
Formula: C22H18N6O3
SMILES:   O(CC)c1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C22H18N6O3/c1-2-31-13-9-7-12(8-10-13)28-21-18(26-22(28)30)17(19(23)29)25-20(27-21)15-11-24-16-6-4-3-5-14(15)16/h3-11,24H,2H2,1H3,(H2,23,29)(H,26,30)

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)=99.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.425 g/mol  logS: -6.29673  SlogP: 3.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00339702  Sterimol/B1: 2.37567  Sterimol/B2: 2.37633  Sterimol/B3: 3.93983
  Sterimol/B4: 8.8871  Sterimol/L: 17.8763 
 
 Surface and Volume Properties
  Accessible surface: 656.534  Positive charged surface: 378.249  Negative charged surface: 272.199  Volume: 374.875
  Hydrophobic surface: 387.199  Hydrophilic surface: 269.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.