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PUBCHEM-ZINC05670262

 MMsINC code: MMs03341667
Type: Neutral
Formula: C7H13N5S2
SMILES:   s1cc(nc1N=C(N)N)CSCCN
InChI:   InChI=1/C7H13N5S2/c8-1-2-13-3-5-4-14-7(11-5)12-6(9)10/h4H,1-3,8H2,(H4,9,10,11,12)

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Potential Energy
Epot(MMFF94)=0.196435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.348 g/mol  logS: -2.01603  SlogP: 0.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505719  Sterimol/B1: 2.10318  Sterimol/B2: 2.44209  Sterimol/B3: 4.01321
  Sterimol/B4: 5.91014  Sterimol/L: 14.8164 
 
 Surface and Volume Properties
  Accessible surface: 457.699  Positive charged surface: 304.84  Negative charged surface: 152.859  Volume: 203.75
  Hydrophobic surface: 196.365  Hydrophilic surface: 261.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03341668
PUBCHEM-ZINC05670262