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IFLAB-ZINC00429771

 MMsINC code: MMs01978883
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1c2c(nc1NNC(=O)c1ccccc1)c(cc(c2)C)C
InChI:   InChI=1/C16H15N3OS/c1-10-8-11(2)14-13(9-10)21-16(17-14)19-18-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=72.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -4.9734  SlogP: 3.67004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404235  Sterimol/B1: 2.39705  Sterimol/B2: 2.51233  Sterimol/B3: 2.51625
  Sterimol/B4: 6.74552  Sterimol/L: 17.5464 
 
 Surface and Volume Properties
  Accessible surface: 551.436  Positive charged surface: 300.134  Negative charged surface: 251.302  Volume: 282.5
  Hydrophobic surface: 455.628  Hydrophilic surface: 95.808
 
 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.