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PUBCHEM-ZINC05412070

 MMsINC code: MMs03260672
Type: Neutral
Formula: C10H13N3S
SMILES:   S\C(=N/N=C(/Cc1ccccc1)\C)\N
InChI:   InChI=1/C10H13N3S/c1-8(12-13-10(11)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,11,13,14)/b12-8-

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Potential Energy
Epot(MMFF94)=40.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -3.38306  SlogP: 1.84947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879668  Sterimol/B1: 2.38892  Sterimol/B2: 2.93927  Sterimol/B3: 3.9825
  Sterimol/B4: 7.06317  Sterimol/L: 13.1013 
 
 Surface and Volume Properties
  Accessible surface: 437.295  Positive charged surface: 261.851  Negative charged surface: 175.443  Volume: 206.125
  Hydrophobic surface: 294.24  Hydrophilic surface: 143.055
 
 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.