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PUBCHEM-ZINC05654746

 MMsINC code: MMs03338158
Type: Neutral
Formula: C10H13N3S
SMILES:   S(\C(=N/N=C/c1ccccc1)\N)CC
InChI:   InChI=1/C10H13N3S/c1-2-14-10(11)13-12-8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,11,13)/b12-8+

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Potential Energy
Epot(MMFF94)=24.4106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -3.34606  SlogP: 2.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00843665  Sterimol/B1: 2.37469  Sterimol/B2: 2.37579  Sterimol/B3: 3.03058
  Sterimol/B4: 5.74729  Sterimol/L: 14.9282 
 
 Surface and Volume Properties
  Accessible surface: 452.71  Positive charged surface: 283.526  Negative charged surface: 169.184  Volume: 208.375
  Hydrophobic surface: 297.559  Hydrophilic surface: 155.151
 
 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.