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


NCID-ZINC01670217

 MMsINC code: MMs02306289
Type: Neutral
Formula: C12H14N4S
SMILES:   S(Cc1ccccc1)c1nc(nc(NC)c1)N
InChI:   InChI=1/C12H14N4S/c1-14-10-7-11(16-12(13)15-10)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14,15,16)

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)=-13.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -3.81864  SlogP: 2.6592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601416  Sterimol/B1: 1.969  Sterimol/B2: 3.61662  Sterimol/B3: 3.61961
  Sterimol/B4: 7.4709  Sterimol/L: 15.3528 
 
 Surface and Volume Properties
  Accessible surface: 492.059  Positive charged surface: 333.208  Negative charged surface: 158.85  Volume: 238.75
  Hydrophobic surface: 312.148  Hydrophilic surface: 179.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.