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PUBCHEM-ZINC00563032

 MMsINC code: MMs02704214
Type: Neutral
Formula: C11H14N4S
SMILES:   s1c(C)c(nc1Nc1nc(cc(n1)C)C)C
InChI:   InChI=1/C11H14N4S/c1-6-5-7(2)13-10(12-6)15-11-14-8(3)9(4)16-11/h5H,1-4H3,(H,12,13,14,15)

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Potential Energy
Epot(MMFF94)=18.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -3.23473  SlogP: 2.91038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162177  Sterimol/B1: 1.969  Sterimol/B2: 2.51215  Sterimol/B3: 2.51512
  Sterimol/B4: 6.65738  Sterimol/L: 14.0312 
 
 Surface and Volume Properties
  Accessible surface: 462.192  Positive charged surface: 303.741  Negative charged surface: 158.451  Volume: 227.5
  Hydrophobic surface: 386.247  Hydrophilic surface: 75.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.