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


IFLAB-ZINC05143589

 MMsINC code: MMs02070249
Type: Neutral
Formula: C22H18N6O2
SMILES:   O=C1Nc2c(nc(nc2C(=O)N)-c2c3c([nH]c2)cccc3)N1c1cc(C)c(cc1)C
InChI:   InChI=1/C22H18N6O2/c1-11-7-8-13(9-12(11)2)28-21-18(26-22(28)30)17(19(23)29)25-20(27-21)15-10-24-16-6-4-3-5-14(15)16/h3-10,24H,1-2H3,(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)=101.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.426 g/mol  logS: -6.86698  SlogP: 4.02424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351537  Sterimol/B1: 2.11137  Sterimol/B2: 2.51195  Sterimol/B3: 2.93678
  Sterimol/B4: 9.1313  Sterimol/L: 17.7025 
 
 Surface and Volume Properties
  Accessible surface: 632.616  Positive charged surface: 349.151  Negative charged surface: 277.837  Volume: 363
  Hydrophobic surface: 396.837  Hydrophilic surface: 235.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.