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PUBCHEM-ZINC06058707

 MMsINC code: MMs03517401
Type: Neutral
Formula: C8H11N7S
SMILES:   S=C(N=Nc1ccc(NN=C(N)N)cc1)N
InChI:   InChI=1/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)/b15-13-

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Potential Energy
Epot(MMFF94)=69.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.291 g/mol  logS: -2.88908  SlogP: 0.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243351  Sterimol/B1: 2.16801  Sterimol/B2: 2.69733  Sterimol/B3: 4.88977
  Sterimol/B4: 5.31292  Sterimol/L: 13.8432 
 
 Surface and Volume Properties
  Accessible surface: 439.373  Positive charged surface: 249.714  Negative charged surface: 189.659  Volume: 206.625
  Hydrophobic surface: 140.382  Hydrophilic surface: 298.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.