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IBS-ZINC00536942

 MMsINC code: MMs01749803
Type: Neutral
Formula: C13H13N5S
SMILES:   S(Cc1ccc(cc1)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C13H13N5S/c1-8-2-4-9(5-3-8)6-19-12-10-11(16-7-15-10)17-13(14)18-12/h2-5,7H,6H2,1H3,(H3,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=22.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -5.36904  SlogP: 2.80222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510474  Sterimol/B1: 3.61701  Sterimol/B2: 3.61844  Sterimol/B3: 4.6286
  Sterimol/B4: 5.4692  Sterimol/L: 15.8506 
 
 Surface and Volume Properties
  Accessible surface: 508.395  Positive charged surface: 341.965  Negative charged surface: 166.43  Volume: 251.125
  Hydrophobic surface: 315.664  Hydrophilic surface: 192.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.