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MAYBRIDGE-ZINC00095983

 MMsINC code: MMs02130979
Type: Neutral
Formula: C12H13N3S
SMILES:   S(C)c1nc(nc(C2CC2)c1C#N)C1CC1
InChI:   InChI=1/C12H13N3S/c1-16-12-9(6-13)10(7-2-3-7)14-11(15-12)8-4-5-8/h7-8H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=30.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.323 g/mol  logS: -2.88001  SlogP: 2.82498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757247  Sterimol/B1: 2.69066  Sterimol/B2: 3.09963  Sterimol/B3: 3.27368
  Sterimol/B4: 7.34944  Sterimol/L: 11.4974 
 
 Surface and Volume Properties
  Accessible surface: 458.961  Positive charged surface: 259.334  Negative charged surface: 199.627  Volume: 231.375
  Hydrophobic surface: 256.01  Hydrophilic surface: 202.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.