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ENAMINE-ZINC06852618

 MMsINC code: MMs01706970
Type: Neutral
Formula: C12H14N4S
SMILES:   s1cc(nc1NC(=C(C#N)C#N)C)C(C)(C)C
InChI:   InChI=1/C12H14N4S/c1-8(9(5-13)6-14)15-11-16-10(7-17-11)12(2,3)4/h7H,1-4H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=52.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -2.91447  SlogP: 3.17367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939092  Sterimol/B1: 2.05963  Sterimol/B2: 3.052  Sterimol/B3: 4.13053
  Sterimol/B4: 6.67869  Sterimol/L: 14.5513 
 
 Surface and Volume Properties
  Accessible surface: 477.778  Positive charged surface: 259.037  Negative charged surface: 218.741  Volume: 240.875
  Hydrophobic surface: 256.275  Hydrophilic surface: 221.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.