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COMGENEX-ZINC04799059

 MMsINC code: MMs01162857
Type: Neutral
Formula: C11H19N3OS
SMILES:   s1cc(nc1NC(=O)CNCCC(C)C)C
InChI:   InChI=1/C11H19N3OS/c1-8(2)4-5-12-6-10(15)14-11-13-9(3)7-16-11/h7-8,12H,4-6H2,1-3H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=40.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.359 g/mol  logS: -2.69809  SlogP: 2.02572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218795  Sterimol/B1: 2.78914  Sterimol/B2: 2.89225  Sterimol/B3: 3.25727
  Sterimol/B4: 4.18455  Sterimol/L: 17.9052 
 
 Surface and Volume Properties
  Accessible surface: 512.085  Positive charged surface: 348.089  Negative charged surface: 163.995  Volume: 243.375
  Hydrophobic surface: 376.72  Hydrophilic surface: 135.365
 
 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.