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CHEMBRIDGE-ZINC04964212

 MMsINC code: MMs00815985
Type: Neutral
Formula: C16H18N4S
SMILES:   S=C(Nc1cc(ccc1)C)N\N=C(\C)/c1ccc(N)cc1
InChI:   InChI=1/C16H18N4S/c1-11-4-3-5-15(10-11)18-16(21)20-19-12(2)13-6-8-14(17)9-7-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12-

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Potential Energy
Epot(MMFF94)=124.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -4.97136  SlogP: 3.28782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504825  Sterimol/B1: 2.36678  Sterimol/B2: 2.44457  Sterimol/B3: 4.47801
  Sterimol/B4: 7.26497  Sterimol/L: 16.4177 
 
 Surface and Volume Properties
  Accessible surface: 568.776  Positive charged surface: 333.25  Negative charged surface: 235.526  Volume: 292.25
  Hydrophobic surface: 415.821  Hydrophilic surface: 152.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.