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PUBCHEM-ZINC05691947

 MMsINC code: MMs03350883
Type: Neutral
Formula: C13H11N5S
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)Nc1cccnc1
InChI:   InChI=1/C13H11N5S/c19-13(17-11-2-1-5-14-8-11)16-10-4-3-9-7-15-18-12(9)6-10/h1-8H,(H,15,18)(H2,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.332 g/mol  logS: -3.49327  SlogP: 2.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228513  Sterimol/B1: 2.63419  Sterimol/B2: 2.74562  Sterimol/B3: 2.91108
  Sterimol/B4: 5.87028  Sterimol/L: 15.5072 
 
 Surface and Volume Properties
  Accessible surface: 479.655  Positive charged surface: 311.772  Negative charged surface: 162.221  Volume: 242
  Hydrophobic surface: 319.14  Hydrophilic surface: 160.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.