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NCID-ZINC01699588

 MMsINC code: MMs02329591
Type: Neutral
Formula: C6H7N5S
SMILES:   S(C)c1ncnc2n(N)cnc12
InChI:   InChI=1/C6H7N5S/c1-12-6-4-5(8-2-9-6)11(7)3-10-4/h2-3H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -2.78453  SlogP: 0.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184614  Sterimol/B1: 2.36161  Sterimol/B2: 2.38802  Sterimol/B3: 3.19419
  Sterimol/B4: 5.01273  Sterimol/L: 11.8349 
 
 Surface and Volume Properties
  Accessible surface: 352.571  Positive charged surface: 241.747  Negative charged surface: 110.824  Volume: 157.125
  Hydrophobic surface: 162.215  Hydrophilic surface: 190.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.