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PUBCHEM-ZINC05967954

 MMsINC code: MMs03467618
Type: Neutral
Formula: C9H16N6S2
SMILES:   s1c(cnc1CN(C)C)CSC(N=C(N)N)=N
InChI:   InChI=1/C9H16N6S2/c1-15(2)4-7-13-3-6(17-7)5-16-9(12)14-8(10)11/h3H,4-5H2,1-2H3,(H5,10,11,12,14)

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Potential Energy
Epot(MMFF94)=-7.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.401 g/mol  logS: -2.04071  SlogP: 1.17887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374486  Sterimol/B1: 2.06573  Sterimol/B2: 3.17245  Sterimol/B3: 3.42697
  Sterimol/B4: 4.77047  Sterimol/L: 17.5952 
 
 Surface and Volume Properties
  Accessible surface: 517.439  Positive charged surface: 384.269  Negative charged surface: 133.171  Volume: 247.5
  Hydrophobic surface: 270.085  Hydrophilic surface: 247.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03467619
PUBCHEM-ZINC05967954