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NCID-ZINC05081926

 MMsINC code: MMs02437869
Type: Neutral
Formula: C14H17N5OS
SMILES:   S=C(n1nc(C)c(N=Nc2ccc(OCC)cc2)c1C)N
InChI:   InChI=1/C14H17N5OS/c1-4-20-12-7-5-11(6-8-12)16-17-13-9(2)18-19(10(13)3)14(15)21/h5-8H,4H2,1-3H3,(H2,15,21)/b17-16+

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Potential Energy
Epot(MMFF94)=118.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.39 g/mol  logS: -4.00001  SlogP: 3.40574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836924  Sterimol/B1: 2.47528  Sterimol/B2: 2.55135  Sterimol/B3: 4.20463
  Sterimol/B4: 5.71642  Sterimol/L: 18.2405 
 
 Surface and Volume Properties
  Accessible surface: 568.022  Positive charged surface: 338.552  Negative charged surface: 229.471  Volume: 286
  Hydrophobic surface: 389.017  Hydrophilic surface: 179.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.