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IBS-ZINC00027063

 MMsINC code: MMs01728323
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccccc1)N
InChI:   InChI=1/C11H11N3OS/c1-7(15)9-10(12)14-11(16-9)13-8-5-3-2-4-6-8/h2-6H,12H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=29.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -2.9739  SlogP: 2.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228326  Sterimol/B1: 2.54022  Sterimol/B2: 2.68059  Sterimol/B3: 2.92682
  Sterimol/B4: 5.13789  Sterimol/L: 14.3561 
 
 Surface and Volume Properties
  Accessible surface: 433.281  Positive charged surface: 246.753  Negative charged surface: 186.528  Volume: 212.25
  Hydrophobic surface: 301.949  Hydrophilic surface: 131.332
 
 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.