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PUBCHEM-ZINC06707935

 MMsINC code: MMs03844387
Type: Neutral
Formula: C11H12N4S
SMILES:   S1c2c(-n3c1nnc3N)c(ccc2)C(C)C
InChI:   InChI=1/C11H12N4S/c1-6(2)7-4-3-5-8-9(7)15-10(12)13-14-11(15)16-8/h3-6H,1-2H3,(H2,12,13)

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Potential Energy
Epot(MMFF94)=134.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -4.42057  SlogP: 2.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148813  Sterimol/B1: 2.06569  Sterimol/B2: 3.54427  Sterimol/B3: 4.57793
  Sterimol/B4: 6.84944  Sterimol/L: 9.9855 
 
 Surface and Volume Properties
  Accessible surface: 398.421  Positive charged surface: 200.536  Negative charged surface: 197.885  Volume: 209.375
  Hydrophobic surface: 247.05  Hydrophilic surface: 151.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.