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PUBCHEM-ZINC05132968

 MMsINC code: MMs03207910
Type: Neutral
Formula: C9H14N6S2
SMILES:   s1c(cnc1N)CSCCN\C(=N\C)\NC#N
InChI:   InChI=1/C9H14N6S2/c1-12-9(15-6-10)13-2-3-16-5-7-4-14-8(11)17-7/h4H,2-3,5H2,1H3,(H2,11,14)(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=-20.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.385 g/mol  logS: -2.23738  SlogP: 0.870984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297354  Sterimol/B1: 2.56078  Sterimol/B2: 3.55214  Sterimol/B3: 3.59234
  Sterimol/B4: 7.12353  Sterimol/L: 16.6136 
 
 Surface and Volume Properties
  Accessible surface: 521.274  Positive charged surface: 363.685  Negative charged surface: 157.589  Volume: 243.625
  Hydrophobic surface: 263.459  Hydrophilic surface: 257.815
 
 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: no related molecules available.