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PUBCHEM-ZINC00576390

 MMsINC code: MMs02708452
Type: Neutral
Formula: C15H17N5S
SMILES:   s1ccc(C)c1CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C15H17N5S/c1-11-6-7-21-14(11)9-16-13-4-2-12(3-5-13)8-17-15-18-10-19-20-15/h2-7,10,16H,8-9H2,1H3,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=60.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.402 g/mol  logS: -3.68098  SlogP: 3.93162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042578  Sterimol/B1: 2.01548  Sterimol/B2: 3.22949  Sterimol/B3: 4.11887
  Sterimol/B4: 6.1878  Sterimol/L: 18.934 
 
 Surface and Volume Properties
  Accessible surface: 562.962  Positive charged surface: 338.633  Negative charged surface: 224.329  Volume: 287.875
  Hydrophobic surface: 399.222  Hydrophilic surface: 163.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.