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PUBCHEM-ZINC05818106

 MMsINC code: MMs03397317
Type: Neutral
Formula: C11H12N4S
SMILES:   S=C(Nc1n[nH]c(C)c1-c1ccccc1)N
InChI:   InChI=1/C11H12N4S/c1-7-9(8-5-3-2-4-6-8)10(15-14-7)13-11(12)16/h2-6H,1H3,(H4,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=49.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -4.05632  SlogP: 2.04062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118476  Sterimol/B1: 2.40614  Sterimol/B2: 3.12099  Sterimol/B3: 3.6146
  Sterimol/B4: 7.28907  Sterimol/L: 11.8939 
 
 Surface and Volume Properties
  Accessible surface: 439.211  Positive charged surface: 257.208  Negative charged surface: 182.003  Volume: 217.5
  Hydrophobic surface: 240.262  Hydrophilic surface: 198.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.