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CHEMBLOCK-ZINC04344239

 MMsINC code: MMs00548549
Type: Neutral
Formula: C10H8N6S
SMILES:   s1cc(nc1N)-c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C10H8N6S/c11-10-13-9(5-17-10)7-1-3-8(4-2-7)16-6-12-14-15-16/h1-6H,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.282 g/mol  logS: -2.64076  SlogP: 1.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60685e-07  Sterimol/B1: 2.18417  Sterimol/B2: 2.18583  Sterimol/B3: 2.70903
  Sterimol/B4: 5.18508  Sterimol/L: 14.9314 
 
 Surface and Volume Properties
  Accessible surface: 431.095  Positive charged surface: 190.477  Negative charged surface: 207.493  Volume: 210.5
  Hydrophobic surface: 291.813  Hydrophilic surface: 139.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.