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ASINEX-ZINC00294954

 MMsINC code: MMs00111754
Type: Neutral
Formula: C11H14N4OS
SMILES:   s1c2CCCCc2c2c1N=C(NN)N(C)C2=O
InChI:   InChI=1/C11H14N4OS/c1-15-10(16)8-6-4-2-3-5-7(6)17-9(8)13-11(15)14-12/h2-5,12H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=40.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.326 g/mol  logS: -3.06642  SlogP: 1.16324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288758  Sterimol/B1: 2.3616  Sterimol/B2: 2.90281  Sterimol/B3: 2.98025
  Sterimol/B4: 6.63118  Sterimol/L: 13.6287 
 
 Surface and Volume Properties
  Accessible surface: 443.527  Positive charged surface: 321.146  Negative charged surface: 122.381  Volume: 225
  Hydrophobic surface: 309.887  Hydrophilic surface: 133.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.