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IBS-ZINC00506984

 MMsINC code: MMs01742666
Type: Tautomer
Formula: C13H12N4S
SMILES:   S(Cc1ccc(cc1)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H12N4S/c1-9-2-4-10(5-3-9)6-18-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -5.04642  SlogP: 3.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542377  Sterimol/B1: 3.61503  Sterimol/B2: 3.62516  Sterimol/B3: 3.88384
  Sterimol/B4: 5.33549  Sterimol/L: 15.9447 
 
 Surface and Volume Properties
  Accessible surface: 487.274  Positive charged surface: 327.077  Negative charged surface: 160.198  Volume: 242.625
  Hydrophobic surface: 339.722  Hydrophilic surface: 147.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Parent related molecule:


MMs01742665
IBS-ZINC00506984