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PUBCHEM-ZINC01002190

 MMsINC code: MMs02753994
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1ccnc1NC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C11H11N3OS/c1-8-3-2-4-9(7-8)13-10(15)14-11-12-5-6-16-11/h2-7H,1H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=36.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -3.19734  SlogP: 3.09552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219428  Sterimol/B1: 2.27211  Sterimol/B2: 2.57915  Sterimol/B3: 3.20288
  Sterimol/B4: 5.25308  Sterimol/L: 15.1898 
 
 Surface and Volume Properties
  Accessible surface: 439.905  Positive charged surface: 262.956  Negative charged surface: 176.949  Volume: 214
  Hydrophobic surface: 350.552  Hydrophilic surface: 89.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.