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ENAMINE-ZINC05267165

 MMsINC code: MMs01605731
Type: Neutral
Formula: C12H14N4S
SMILES:   S=C(Nc1n[nH]c(c1)C)NCc1ccccc1
InChI:   InChI=1/C12H14N4S/c1-9-7-11(16-15-9)14-12(17)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=50.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -3.47342  SlogP: 2.47112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476756  Sterimol/B1: 2.78527  Sterimol/B2: 3.62637  Sterimol/B3: 3.64583
  Sterimol/B4: 5.16046  Sterimol/L: 16.6698 
 
 Surface and Volume Properties
  Accessible surface: 491.22  Positive charged surface: 292.442  Negative charged surface: 198.778  Volume: 237.875
  Hydrophobic surface: 334.423  Hydrophilic surface: 156.797
 
 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.