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SPECS-ZINC01013219

 MMsINC code: MMs03935167
Type: Neutral
Formula: C6H7N5S
SMILES:   S(C)c1nc2c([nH]nc2C)nn1
InChI:   InChI=1/C6H7N5S/c1-3-4-5(9-8-3)10-11-6(7-4)12-2/h1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -2.76055  SlogP: 0.77822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209968  Sterimol/B1: 2.35732  Sterimol/B2: 2.37631  Sterimol/B3: 2.51204
  Sterimol/B4: 5.71314  Sterimol/L: 12.0272 
 
 Surface and Volume Properties
  Accessible surface: 359.209  Positive charged surface: 195.67  Negative charged surface: 163.539  Volume: 155.375
  Hydrophobic surface: 189.062  Hydrophilic surface: 170.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.