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NCID-ZINC01670218

 MMsINC code: MMs02306290
Type: Neutral
Formula: C13H16N4S
SMILES:   S(Cc1ccccc1)c1nc(nc(NCC)c1)N
InChI:   InChI=1/C13H16N4S/c1-2-15-11-8-12(17-13(14)16-11)18-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-15.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.365 g/mol  logS: -4.14585  SlogP: 3.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495218  Sterimol/B1: 2.56759  Sterimol/B2: 3.61679  Sterimol/B3: 3.61863
  Sterimol/B4: 7.51938  Sterimol/L: 16.3495 
 
 Surface and Volume Properties
  Accessible surface: 521.971  Positive charged surface: 342.317  Negative charged surface: 179.653  Volume: 255.625
  Hydrophobic surface: 321.627  Hydrophilic surface: 200.344
 
 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.