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


PUBCHEM-ZINC00622656

 MMsINC code: MMs02714542
Type: Neutral
Formula: C22H15N5O
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H15N5O/c23-12-17-18(14-7-9-25-10-8-14)19-20(26-27-22(19)28-21(17)24)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,18H,24H2,(H,26,27)/t18-/m0/s1

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)=94.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.396 g/mol  logS: -6.04967  SlogP: 3.84308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168424  Sterimol/B1: 3.7625  Sterimol/B2: 5.07313  Sterimol/B3: 5.58992
  Sterimol/B4: 5.71012  Sterimol/L: 15.6978 
 
 Surface and Volume Properties
  Accessible surface: 583.463  Positive charged surface: 344.581  Negative charged surface: 230.956  Volume: 340.375
  Hydrophobic surface: 387.273  Hydrophilic surface: 196.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.