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


NCID-ZINC01657385

 MMsINC code: MMs02295523
Type: Neutral
Formula: C15H15N5OS
SMILES:   S(CCC)c1ncnc2n(cnc12)C(=O)Nc1ccccc1
InChI:   InChI=1/C15H15N5OS/c1-2-8-22-14-12-13(16-9-17-14)20(10-18-12)15(21)19-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,19,21)

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)=77.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.385 g/mol  logS: -5.27998  SlogP: 3.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104911  Sterimol/B1: 2.54457  Sterimol/B2: 2.73475  Sterimol/B3: 4.26891
  Sterimol/B4: 4.30789  Sterimol/L: 19.8815 
 
 Surface and Volume Properties
  Accessible surface: 564.795  Positive charged surface: 372.666  Negative charged surface: 192.129  Volume: 288.875
  Hydrophobic surface: 392.18  Hydrophilic surface: 172.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.