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


PUBCHEM-ZINC05588805

 MMsINC code: MMs03315209
Type: Neutral
Formula: C24H16N6
SMILES:   [nH]1c2c(nc1/C(=C\c1cn(nc1-c1cccnc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C24H16N6/c25-14-18(24-27-21-10-4-5-11-22(21)28-24)13-19-16-30(20-8-2-1-3-9-20)29-23(19)17-7-6-12-26-15-17/h1-13,15-16H,(H,27,28)/b18-13-

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)=117.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.434 g/mol  logS: -5.56159  SlogP: 4.87478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129126  Sterimol/B1: 2.54877  Sterimol/B2: 3.70708  Sterimol/B3: 4.58642
  Sterimol/B4: 11.5549  Sterimol/L: 15.6829 
 
 Surface and Volume Properties
  Accessible surface: 643.212  Positive charged surface: 365.751  Negative charged surface: 277.461  Volume: 373.625
  Hydrophobic surface: 510.988  Hydrophilic surface: 132.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.