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PUBCHEM-ZINC03636329

 MMsINC code: MMs03029946
Type: Neutral
Formula: C9H12N4OS
SMILES:   S=C(N)c1n2c(CCC2)c(C(=O)N)c1N
InChI:   InChI=1/C9H12N4OS/c10-6-5(8(11)14)4-2-1-3-13(4)7(6)9(12)15/h1-3,10H2,(H2,11,14)(H2,12,15)

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Potential Energy
Epot(MMFF94)=37.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.288 g/mol  logS: -1.6921  SlogP: 0.01597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08858  Sterimol/B1: 2.29634  Sterimol/B2: 2.66743  Sterimol/B3: 3.46834
  Sterimol/B4: 8.68703  Sterimol/L: 10.7172 
 
 Surface and Volume Properties
  Accessible surface: 406.741  Positive charged surface: 258.826  Negative charged surface: 147.916  Volume: 196.625
  Hydrophobic surface: 140.602  Hydrophilic surface: 266.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.