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MAYBRIDGE-ZINC00123729

 MMsINC code: MMs02135756
Type: Neutral
Formula: C10H12N4S
SMILES:   s1cc(nc1C)-c1nc(cc(n1)NC)C
InChI:   InChI=1/C10H12N4S/c1-6-4-9(11-3)14-10(12-6)8-5-15-7(2)13-8/h4-5H,1-3H3,(H,11,12,14)

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Potential Energy
Epot(MMFF94)=26.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -2.22523  SlogP: 2.25864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158683  Sterimol/B1: 1.99104  Sterimol/B2: 2.37491  Sterimol/B3: 2.51203
  Sterimol/B4: 7.36855  Sterimol/L: 14.0611 
 
 Surface and Volume Properties
  Accessible surface: 447.963  Positive charged surface: 293.722  Negative charged surface: 154.241  Volume: 209.375
  Hydrophobic surface: 377.647  Hydrophilic surface: 70.316
 
 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.