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PUBCHEM-ZINC05807867

 MMsINC code: MMs03393985
Type: Neutral
Formula: C7H8N4S
SMILES:   s1cc(nc1N)C(C(=N)C)C#N
InChI:   InChI=1/C7H8N4S/c1-4(9)5(2-8)6-3-12-7(10)11-6/h3,5,9H,1H3,(H2,10,11)/b9-4+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.235 g/mol  logS: -1.55648  SlogP: 1.37215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128496  Sterimol/B1: 2.13603  Sterimol/B2: 3.00911  Sterimol/B3: 3.48047
  Sterimol/B4: 5.56285  Sterimol/L: 11.1477 
 
 Surface and Volume Properties
  Accessible surface: 366.444  Positive charged surface: 197.453  Negative charged surface: 168.991  Volume: 163.25
  Hydrophobic surface: 167.318  Hydrophilic surface: 199.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03393986
PUBCHEM-ZINC05807867