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ASINEX-ZINC04575272

 MMsINC code: MMs00353181
Type: Neutral
Formula: C10H13N3S
SMILES:   s1cccc1C(n1nc(cc1N)C)C
InChI:   InChI=1/C10H13N3S/c1-7-6-10(11)13(12-7)8(2)9-4-3-5-14-9/h3-6,8H,11H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -1.96224  SlogP: 2.54002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232578  Sterimol/B1: 2.48492  Sterimol/B2: 3.20651  Sterimol/B3: 4.08509
  Sterimol/B4: 6.29953  Sterimol/L: 11.4589 
 
 Surface and Volume Properties
  Accessible surface: 421.173  Positive charged surface: 244.69  Negative charged surface: 176.483  Volume: 202.625
  Hydrophobic surface: 342.382  Hydrophilic surface: 78.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.