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CHEMSTAR-ZINC04016093

 MMsINC code: MMs01087252
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)CC)(C)C
InChI:   InChI=1/C13H17N3O2/c1-4-11(18)16-12-14-7-8-9(15-12)5-13(2,3)6-10(8)17/h7H,4-6H2,1-3H3,(H,14,15,16,18)

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Potential Energy
Epot(MMFF94)=28.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.05653  SlogP: 1.98017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494381  Sterimol/B1: 3.37753  Sterimol/B2: 3.3898  Sterimol/B3: 3.79805
  Sterimol/B4: 4.55429  Sterimol/L: 15.6433 
 
 Surface and Volume Properties
  Accessible surface: 473.944  Positive charged surface: 334.258  Negative charged surface: 139.686  Volume: 239.375
  Hydrophobic surface: 302.341  Hydrophilic surface: 171.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.