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ENAMINE-ZINC05559425

 MMsINC code: MMs01622581
Type: Neutral
Formula: C11H13N5S
SMILES:   S=C(Nc1ccc(cc1)CC)Nn1cnnc1
InChI:   InChI=1/C11H13N5S/c1-2-9-3-5-10(6-4-9)14-11(17)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,17)

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Potential Energy
Epot(MMFF94)=80.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.326 g/mol  logS: -3.85117  SlogP: 1.78097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510968  Sterimol/B1: 2.47665  Sterimol/B2: 3.22095  Sterimol/B3: 4.03214
  Sterimol/B4: 4.32088  Sterimol/L: 15.7602 
 
 Surface and Volume Properties
  Accessible surface: 470.834  Positive charged surface: 287.85  Negative charged surface: 182.984  Volume: 230.5
  Hydrophobic surface: 305.002  Hydrophilic surface: 165.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.