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ASINEX-ZINC00129173

 MMsINC code: MMs00079898
Type: Neutral
Formula: C11H13N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2N)C
InChI:   InChI=1/C11H13N3S/c1-6-2-3-7-8(4-6)15-11-9(7)10(12)13-5-14-11/h5-6H,2-4H2,1H3,(H2,12,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -4.18884  SlogP: 2.39824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427698  Sterimol/B1: 2.8062  Sterimol/B2: 3.08832  Sterimol/B3: 4.10038
  Sterimol/B4: 4.78112  Sterimol/L: 12.8097 
 
 Surface and Volume Properties
  Accessible surface: 399.257  Positive charged surface: 270.885  Negative charged surface: 122.631  Volume: 204.125
  Hydrophobic surface: 246.579  Hydrophilic surface: 152.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.