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


NCID-ZINC01863895

 MMsINC code: MMs02374675
Type: Neutral
Formula: C15H13N5S
SMILES:   S=C1N=C2N(N1)C=Nc1[nH]c(C)c(c12)Cc1ccccc1
InChI:   InChI=1/C15H13N5S/c1-9-11(7-10-5-3-2-4-6-10)12-13(17-9)16-8-20-14(12)18-15(21)19-20/h2-6,8,17H,7H2,1H3,(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)=84.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.37 g/mol  logS: -4.48999  SlogP: 2.43899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124905  Sterimol/B1: 2.1208  Sterimol/B2: 3.40733  Sterimol/B3: 3.50522
  Sterimol/B4: 8.9843  Sterimol/L: 12.5102 
 
 Surface and Volume Properties
  Accessible surface: 498.963  Positive charged surface: 270.218  Negative charged surface: 228.745  Volume: 270.5
  Hydrophobic surface: 294.006  Hydrophilic surface: 204.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.