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SPECS-ZINC04671397

 MMsINC code: MMs03943550
Type: Neutral
Formula: C14H17N5O2S
SMILES:   S=C(NC(OCC)=O)NN(C)c1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C14H17N5O2S/c1-4-21-14(20)17-13(22)18-19(3)12-15-9(2)10-7-5-6-8-11(10)16-12/h5-8H,4H2,1-3H3,(H2,17,18,20,22)

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Potential Energy
Epot(MMFF94)=64.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -4.71046  SlogP: 1.91002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186037  Sterimol/B1: 2.15873  Sterimol/B2: 4.34478  Sterimol/B3: 5.78613
  Sterimol/B4: 7.94165  Sterimol/L: 15.461 
 
 Surface and Volume Properties
  Accessible surface: 582.682  Positive charged surface: 372.298  Negative charged surface: 205.259  Volume: 293.125
  Hydrophobic surface: 405.946  Hydrophilic surface: 176.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.