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


IBS-ZINC02362770

 MMsINC code: MMs01843722
Type: Neutral
Formula: C21H17N5O2
SMILES:   Oc1cc(ccc1O)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C21H17N5O2/c1-11-3-6-14(7-4-11)26-21-18(12(2)25-26)19(15(10-22)20(23)24-21)13-5-8-16(27)17(28)9-13/h3-9,27-28H,1-2H3,(H2,23,24)

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)=116.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.4 g/mol  logS: -6.23725  SlogP: 3.56942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497613  Sterimol/B1: 3.77442  Sterimol/B2: 3.85911  Sterimol/B3: 4.62365
  Sterimol/B4: 6.21825  Sterimol/L: 18.1227 
 
 Surface and Volume Properties
  Accessible surface: 620.85  Positive charged surface: 367.28  Negative charged surface: 248.641  Volume: 346.625
  Hydrophobic surface: 386.335  Hydrophilic surface: 234.515
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.