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NCID-ZINC01657397

 MMsINC code: MMs02295531
Type: Neutral
Formula: C7H8N4OS
SMILES:   S(C)c1ncnc2n(cnc12)CO
InChI:   InChI=1/C7H8N4OS/c1-13-7-5-6(8-2-9-7)11(4-12)3-10-5/h2-3,12H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.234 g/mol  logS: -2.20157  SlogP: 0.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164909  Sterimol/B1: 2.37518  Sterimol/B2: 2.37556  Sterimol/B3: 3.33799
  Sterimol/B4: 4.9358  Sterimol/L: 13.1878 
 
 Surface and Volume Properties
  Accessible surface: 374.365  Positive charged surface: 265.05  Negative charged surface: 109.314  Volume: 171.625
  Hydrophobic surface: 195.414  Hydrophilic surface: 178.951
 
 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.