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PUBCHEM-ZINC05615781

 MMsINC code: MMs03325404
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1N)C
InChI:   InChI=1/C11H11N3OS/c1-7-6-13-11(16-7)14-10(15)8-4-2-3-5-9(8)12/h2-6H,12H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=56.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -2.86051  SlogP: 2.28602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00458319  Sterimol/B1: 2.21243  Sterimol/B2: 2.51421  Sterimol/B3: 3.92876
  Sterimol/B4: 4.59755  Sterimol/L: 14.8639 
 
 Surface and Volume Properties
  Accessible surface: 438.96  Positive charged surface: 263.122  Negative charged surface: 175.838  Volume: 212.5
  Hydrophobic surface: 334.308  Hydrophilic surface: 104.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.