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PUBCHEM-ZINC00406598

 MMsINC code: MMs02677314
Type: Neutral
Formula: C7H12N6S
SMILES:   S=C(NCc1cnc(nc1N)C)NN
InChI:   InChI=1/C7H12N6S/c1-4-10-2-5(6(8)12-4)3-11-7(14)13-9/h2H,3,9H2,1H3,(H2,8,10,12)(H2,11,13,14)

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Potential Energy
Epot(MMFF94)=18.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.281 g/mol  logS: -1.42051  SlogP: -0.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146996  Sterimol/B1: 2.90569  Sterimol/B2: 3.83499  Sterimol/B3: 4.12388
  Sterimol/B4: 4.93416  Sterimol/L: 12.7716 
 
 Surface and Volume Properties
  Accessible surface: 422.499  Positive charged surface: 278.309  Negative charged surface: 144.19  Volume: 192.875
  Hydrophobic surface: 150.328  Hydrophilic surface: 272.171
 
 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.