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ACROSORGANICS-ZINC00056639

 MMsINC code: MMs00003266
Type: Neutral
Formula: C7H9N3O3S
SMILES:   s1cc(nc1N)/C(=N\O)/C(OCC)=O
InChI:   InChI=1/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5-

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Potential Energy
Epot(MMFF94)=53.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.233 g/mol  logS: -1.58556  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138927  Sterimol/B1: 2.37517  Sterimol/B2: 2.37608  Sterimol/B3: 3.29656
  Sterimol/B4: 5.32727  Sterimol/L: 12.9957 
 
 Surface and Volume Properties
  Accessible surface: 411.05  Positive charged surface: 257.64  Negative charged surface: 153.409  Volume: 181.25
  Hydrophobic surface: 199.476  Hydrophilic surface: 211.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003267
ACROSORGANICS-ZINC00056639