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PUBCHEM-ZINC04475443

 MMsINC code: MMs03124635
Type: Neutral
Formula: C15H12N4OS
SMILES:   s1cc(nc1N\N=C\c1cccnc1)-c1cc(O)ccc1
InChI:   InChI=1/C15H12N4OS/c20-13-5-1-4-12(7-13)14-10-21-15(18-14)19-17-9-11-3-2-6-16-8-11/h1-10,20H,(H,18,19)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.354 g/mol  logS: -3.25337  SlogP: 3.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00117952  Sterimol/B1: 2.097  Sterimol/B2: 2.3983  Sterimol/B3: 3.24877
  Sterimol/B4: 5.41899  Sterimol/L: 18.577 
 
 Surface and Volume Properties
  Accessible surface: 543.996  Positive charged surface: 327.809  Negative charged surface: 216.187  Volume: 271.75
  Hydrophobic surface: 407.403  Hydrophilic surface: 136.593
 
 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
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Ions/Tautomers related molecules: no related molecules available.