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NCID-ZINC01667207

 MMsINC code: MMs02303389
Type: Tautomer
Formula: C10H15N5S
SMILES:   S(CCCCC)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C10H15N5S/c1-2-3-4-5-16-10-14-7-8(11)12-6-13-9(7)15-10/h6H,2-5H2,1H3,(H3,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -4.68664  SlogP: 2.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157914  Sterimol/B1: 2.37588  Sterimol/B2: 2.37695  Sterimol/B3: 3.64527
  Sterimol/B4: 5.32663  Sterimol/L: 16.686 
 
 Surface and Volume Properties
  Accessible surface: 479.707  Positive charged surface: 362.373  Negative charged surface: 117.334  Volume: 227.375
  Hydrophobic surface: 229.555  Hydrophilic surface: 250.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02303388
NCID-ZINC01667207