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PUBCHEM-ZINC06238345

 MMsINC code: MMs03629796
Type: Neutral
Formula: C16H26N4S
SMILES:   s1ccnc1N/C(=N\C1CCCCC1)/NC1CCCCC1
InChI:   InChI=1/C16H26N4S/c1-3-7-13(8-4-1)18-15(20-16-17-11-12-21-16)19-14-9-5-2-6-10-14/h11-14H,1-10H2,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=15.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.478 g/mol  logS: -3.93661  SlogP: 4.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112675  Sterimol/B1: 3.3301  Sterimol/B2: 3.55262  Sterimol/B3: 3.94348
  Sterimol/B4: 9.08989  Sterimol/L: 14.0782 
 
 Surface and Volume Properties
  Accessible surface: 578.447  Positive charged surface: 426.806  Negative charged surface: 151.641  Volume: 309.375
  Hydrophobic surface: 550.837  Hydrophilic surface: 27.61
 
 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.