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CHEMBRIDGE-ZINC04071013

 MMsINC code: MMs00761229
Type: Neutral
Formula: C14H18N4OS
SMILES:   s1c2CCCCc2c2c1N=C(N(\N=C\N(C)C)C2=O)C
InChI:   InChI=1/C14H18N4OS/c1-9-16-13-12(10-6-4-5-7-11(10)20-13)14(19)18(9)15-8-17(2)3/h8H,4-7H2,1-3H3/b15-8+

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Potential Energy
Epot(MMFF94)=65.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -3.31619  SlogP: 2.63744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539954  Sterimol/B1: 2.51482  Sterimol/B2: 3.37225  Sterimol/B3: 3.4352
  Sterimol/B4: 7.60773  Sterimol/L: 14.9974 
 
 Surface and Volume Properties
  Accessible surface: 520.323  Positive charged surface: 392.029  Negative charged surface: 128.294  Volume: 276.375
  Hydrophobic surface: 465.455  Hydrophilic surface: 54.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.