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NCID-ZINC01856637

 MMsINC code: MMs02372212
Type: Neutral
Formula: C12H16N4S
SMILES:   S(C)c1nc(NC2CCCC2)c2cc[nH]c2n1
InChI:   InChI=1/C12H16N4S/c1-17-12-15-10-9(6-7-13-10)11(16-12)14-8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=18.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -4.50148  SlogP: 3.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702933  Sterimol/B1: 2.45578  Sterimol/B2: 3.39634  Sterimol/B3: 3.57466
  Sterimol/B4: 8.43595  Sterimol/L: 12.9946 
 
 Surface and Volume Properties
  Accessible surface: 486.149  Positive charged surface: 321.174  Negative charged surface: 159.569  Volume: 240.375
  Hydrophobic surface: 355.914  Hydrophilic surface: 130.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.