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PUBCHEM-ZINC06452254

 MMsINC code: MMs03741065
Type: Neutral
Formula: C7H13N5O2S
SMILES:   s1cc(nc1\N=C(/N(C)C)\NN(O)O)C
InChI:   InChI=1/C7H13N5O2S/c1-5-4-15-7(8-5)9-6(11(2)3)10-12(13)14/h4,13-14H,1-3H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=71.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.28 g/mol  logS: -0.89443  SlogP: 0.58562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117839  Sterimol/B1: 2.72961  Sterimol/B2: 3.53055  Sterimol/B3: 3.56523
  Sterimol/B4: 5.9361  Sterimol/L: 12.2542 
 
 Surface and Volume Properties
  Accessible surface: 444.638  Positive charged surface: 306.404  Negative charged surface: 138.234  Volume: 202.625
  Hydrophobic surface: 275.784  Hydrophilic surface: 168.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.