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OTAVA-ZINC02887860

 MMsINC code: MMs02580755
Type: Neutral
Formula: C13H15N3OS
SMILES:   S\1C=C(N(CC)/C/1=N\N=C\c1cc(O)ccc1)C
InChI:   InChI=1/C13H15N3OS/c1-3-16-10(2)9-18-13(16)15-14-8-11-5-4-6-12(17)7-11/h4-9,17H,3H2,1-2H3/b14-8+,15-13+

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Potential Energy
Epot(MMFF94)=72.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -2.67074  SlogP: 3.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310395  Sterimol/B1: 2.08293  Sterimol/B2: 2.93472  Sterimol/B3: 3.9985
  Sterimol/B4: 6.15838  Sterimol/L: 15.1143 
 
 Surface and Volume Properties
  Accessible surface: 478.335  Positive charged surface: 268.983  Negative charged surface: 209.352  Volume: 253.5
  Hydrophobic surface: 309.956  Hydrophilic surface: 168.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.