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


ASINEX-ZINC00847493

 MMsINC code: MMs00190961
Type: Neutral
Formula: C19H18N8S
SMILES:   S(c1nc(nc(n1)Nc1ccc(cc1)C)Nc1ccc(cc1)C)c1[nH]ncn1
InChI:   InChI=1/C19H18N8S/c1-12-3-7-14(8-4-12)22-16-24-17(23-15-9-5-13(2)6-10-15)26-19(25-16)28-18-20-11-21-27-18/h3-11H,1-2H3,(H,20,21,27)(H2,22,23,24,25,26)

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)=38.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.475 g/mol  logS: -8.4894  SlogP: 4.24494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305629  Sterimol/B1: 2.35251  Sterimol/B2: 3.05953  Sterimol/B3: 3.23102
  Sterimol/B4: 12.2223  Sterimol/L: 16.8351 
 
 Surface and Volume Properties
  Accessible surface: 662.8  Positive charged surface: 411.587  Negative charged surface: 251.212  Volume: 361.625
  Hydrophobic surface: 483.797  Hydrophilic surface: 179.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.