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IBS-ZINC00503609

 MMsINC code: MMs01742064
Type: Neutral
Formula: C16H13N5OS
SMILES:   S=C1NC(=O)c2nc3c(nc2N1)cc(-n1c(ccc1C)C)cc3
InChI:   InChI=1/C16H13N5OS/c1-8-3-4-9(2)21(8)10-5-6-11-12(7-10)18-14-13(17-11)15(22)20-16(23)19-14/h3-7H,1-2H3,(H2,18,19,20,22,23)

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Potential Energy
Epot(MMFF94)=75.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.38 g/mol  logS: -3.72411  SlogP: 2.47754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800214  Sterimol/B1: 2.26092  Sterimol/B2: 2.53983  Sterimol/B3: 4.67725
  Sterimol/B4: 6.60051  Sterimol/L: 16.3263 
 
 Surface and Volume Properties
  Accessible surface: 544.061  Positive charged surface: 287.674  Negative charged surface: 256.387  Volume: 288.5
  Hydrophobic surface: 291.658  Hydrophilic surface: 252.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.