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IFLAB-ZINC04121286

 MMsINC code: MMs02019148
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2c(nc1NNC(=O)c1ccccc1)c(ccc2)C
InChI:   InChI=1/C15H13N3OS/c1-10-6-5-9-12-13(10)16-15(20-12)18-17-14(19)11-7-3-2-4-8-11/h2-9H,1H3,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=69.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -4.49948  SlogP: 3.36162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00240613  Sterimol/B1: 2.17196  Sterimol/B2: 2.23113  Sterimol/B3: 2.5121
  Sterimol/B4: 6.63547  Sterimol/L: 16.8043 
 
 Surface and Volume Properties
  Accessible surface: 519.727  Positive charged surface: 275.762  Negative charged surface: 243.966  Volume: 264.625
  Hydrophobic surface: 422.375  Hydrophilic surface: 97.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.