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ASINEX-ZINC00148781

 MMsINC code: MMs00082623
Type: Neutral
Formula: C11H12N4O2S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)N)C2=O
InChI:   InChI=1/C11H12N4O2S/c12-8(16)5-15-11(17)9-6-3-1-2-4-7(6)18-10(9)13-14-15/h1-5H2,(H2,12,16)

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Potential Energy
Epot(MMFF94)=42.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -3.0871  SlogP: 1.56664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056965  Sterimol/B1: 2.4883  Sterimol/B2: 2.53501  Sterimol/B3: 3.879
  Sterimol/B4: 6.36769  Sterimol/L: 13.8692 
 
 Surface and Volume Properties
  Accessible surface: 444.304  Positive charged surface: 274.207  Negative charged surface: 170.096  Volume: 225.875
  Hydrophobic surface: 305.79  Hydrophilic surface: 138.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.