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PUBCHEM-ZINC05019144

 MMsINC code: MMs03189973
Type: Neutral
Formula: C8H11N5S2
SMILES:   s1cc(nc1N=C(N)N)CSCCC#N
InChI:   InChI=1/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-1.21601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.343 g/mol  logS: -2.58396  SlogP: 1.46128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557313  Sterimol/B1: 2.13452  Sterimol/B2: 2.41843  Sterimol/B3: 3.94376
  Sterimol/B4: 6.00991  Sterimol/L: 15.7971 
 
 Surface and Volume Properties
  Accessible surface: 469.62  Positive charged surface: 282.41  Negative charged surface: 187.21  Volume: 213.5
  Hydrophobic surface: 194.247  Hydrophilic surface: 275.373
 
 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


MMs03189974
PUBCHEM-ZINC05019144