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NCID-ZINC05103903

 MMsINC code: MMs02440242
Type: Tautomer
Formula: C5H8N4S
SMILES:   S=C(N)c1ncn(C)c1N
InChI:   InChI=1/C5H8N4S/c1-9-2-8-3(4(9)6)5(7)10/h2H,6H2,1H3,(H2,7,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.213 g/mol  logS: -1.37368  SlogP: -0.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169722  Sterimol/B1: 2.32646  Sterimol/B2: 2.51334  Sterimol/B3: 3.97946
  Sterimol/B4: 4.38682  Sterimol/L: 10.2874 
 
 Surface and Volume Properties
  Accessible surface: 323.338  Positive charged surface: 218.244  Negative charged surface: 105.094  Volume: 138.625
  Hydrophobic surface: 144.439  Hydrophilic surface: 178.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02440241
NCID-ZINC05103903