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IFLAB-ZINC00429754

 MMsINC code: MMs01978866
Type: Neutral
Formula: C17H18N4OS
SMILES:   s1c2c(nc1NNC(=O)c1ccc(N(C)C)cc1)c(ccc2)C
InChI:   InChI=1/C17H18N4OS/c1-11-5-4-6-14-15(11)18-17(23-14)20-19-16(22)12-7-9-13(10-8-12)21(2)3/h4-10H,1-3H3,(H,18,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=100.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.42689  SlogP: 3.42762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00438124  Sterimol/B1: 2.51608  Sterimol/B2: 2.5628  Sterimol/B3: 2.99045
  Sterimol/B4: 6.45952  Sterimol/L: 18.9786 
 
 Surface and Volume Properties
  Accessible surface: 594.363  Positive charged surface: 376.036  Negative charged surface: 218.327  Volume: 311.875
  Hydrophobic surface: 495.273  Hydrophilic surface: 99.09
 
 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.