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PUBCHEM-ZINC01089915

 MMsINC code: MMs02767508
Type: Neutral
Formula: C7H9N5S
SMILES:   Sc1nc(nc(NCC)c1C#N)N
InChI:   InChI=1/C7H9N5S/c1-2-10-5-4(3-8)6(13)12-7(9)11-5/h2H2,1H3,(H4,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-19.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -2.72546  SlogP: 0.650984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325445  Sterimol/B1: 2.3708  Sterimol/B2: 2.56839  Sterimol/B3: 4.78218
  Sterimol/B4: 5.56153  Sterimol/L: 11.7659 
 
 Surface and Volume Properties
  Accessible surface: 397.967  Positive charged surface: 249.716  Negative charged surface: 148.251  Volume: 174.5
  Hydrophobic surface: 127.508  Hydrophilic surface: 270.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.