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


PUBCHEM-ZINC00469980

 MMsINC code: MMs02687841
Type: Neutral
Formula: C11H10N6OS
SMILES:   s1ccnc1NC(=O)Nc1cc2nnn(c2cc1)C
InChI:   InChI=1/C11H10N6OS/c1-17-9-3-2-7(6-8(9)15-16-17)13-10(18)14-11-12-4-5-19-11/h2-6H,1H3,(H2,12,13,14,18)

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)=41.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.308 g/mol  logS: -2.38921  SlogP: 2.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149216  Sterimol/B1: 2.55855  Sterimol/B2: 2.63862  Sterimol/B3: 2.69713
  Sterimol/B4: 5.7074  Sterimol/L: 16.3956 
 
 Surface and Volume Properties
  Accessible surface: 473.329  Positive charged surface: 281.957  Negative charged surface: 191.371  Volume: 231.875
  Hydrophobic surface: 317.592  Hydrophilic surface: 155.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.