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PUBCHEM-ZINC03937762

 MMsINC code: MMs03084874
Type: Neutral
Formula: C15H21N5OS
SMILES:   S(CCCCC)c1nc(nc2n(cnc12)\C=C/1\CC\1CO)N
InChI:   InChI=1/C15H21N5OS/c1-2-3-4-5-22-14-12-13(18-15(16)19-14)20(9-17-12)7-10-6-11(10)8-21/h7,9,11,21H,2-6,8H2,1H3,(H2,16,18,19)/b10-7-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.433 g/mol  logS: -4.44751  SlogP: 2.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159672  Sterimol/B1: 2.86967  Sterimol/B2: 3.08866  Sterimol/B3: 4.44545
  Sterimol/B4: 6.25867  Sterimol/L: 19.4369 
 
 Surface and Volume Properties
  Accessible surface: 611.002  Positive charged surface: 437.609  Negative charged surface: 173.392  Volume: 309.875
  Hydrophobic surface: 367.628  Hydrophilic surface: 243.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.