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APOLLO-ZINC00137252

 MMsINC code: MMs00043459
Type: Tautomer
Formula: C5H8N4S
SMILES:   s1cc(nc1NC(N)=N)C
InChI:   InChI=1/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.82549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.213 g/mol  logS: -1.5197  SlogP: 0.75689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235458  Sterimol/B1: 2.52057  Sterimol/B2: 2.55176  Sterimol/B3: 2.91302
  Sterimol/B4: 4.43465  Sterimol/L: 11.4884 
 
 Surface and Volume Properties
  Accessible surface: 333.636  Positive charged surface: 200.063  Negative charged surface: 133.573  Volume: 136
  Hydrophobic surface: 167.378  Hydrophilic surface: 166.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00043458
APOLLO-ZINC00137252