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PUBCHEM-ZINC05669763

 MMsINC code: MMs03341387
Type: Neutral
Formula: C9H13N3O3S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCOC
InChI:   InChI=1/C9H13N3O3S/c1-15-5-2-3-10-7(13)8(14)12-9-11-4-6-16-9/h4,6H,2-3,5H2,1H3,(H,10,13)(H,11,12,14)

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Potential Energy
Epot(MMFF94)=36.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -1.57532  SlogP: 0.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106489  Sterimol/B1: 2.3751  Sterimol/B2: 2.37615  Sterimol/B3: 3.24079
  Sterimol/B4: 4.04471  Sterimol/L: 17.8356 
 
 Surface and Volume Properties
  Accessible surface: 475.884  Positive charged surface: 338.938  Negative charged surface: 136.946  Volume: 215.75
  Hydrophobic surface: 334.637  Hydrophilic surface: 141.247
 
 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: no related molecules available.