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PUBCHEM-ZINC03075760

 MMsINC code: MMs02990131
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1c(cnc1NC(=O)C)CCC
InChI:   InChI=1/C8H12N2OS/c1-3-4-7-5-9-8(12-7)10-6(2)11/h5H,3-4H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=13.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -2.09608  SlogP: 2.05397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382725  Sterimol/B1: 2.43342  Sterimol/B2: 3.15029  Sterimol/B3: 3.31155
  Sterimol/B4: 3.94237  Sterimol/L: 13.9164 
 
 Surface and Volume Properties
  Accessible surface: 395.774  Positive charged surface: 263.246  Negative charged surface: 132.528  Volume: 175.875
  Hydrophobic surface: 295.964  Hydrophilic surface: 99.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.