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PUBCHEM-ZINC05731365

 MMsINC code: MMs03363321
Type: Neutral
Formula: C15H12N4OS
SMILES:   S=C(Nc1c2c([nH]c1O)cccc2)N=Nc1ccccc1
InChI:   InChI=1/C15H12N4OS/c20-14-13(11-8-4-5-9-12(11)16-14)17-15(21)19-18-10-6-2-1-3-7-10/h1-9,16,20H,(H,17,21)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.354 g/mol  logS: -4.98038  SlogP: 4.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472897  Sterimol/B1: 3.25956  Sterimol/B2: 3.96226  Sterimol/B3: 4.22888
  Sterimol/B4: 5.43565  Sterimol/L: 16.7859 
 
 Surface and Volume Properties
  Accessible surface: 536.558  Positive charged surface: 280.833  Negative charged surface: 252.089  Volume: 272
  Hydrophobic surface: 380.544  Hydrophilic surface: 156.014
 
 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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Ions/Tautomers related molecules: no related molecules available.