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ASINEX-ZINC05000634

 MMsINC code: MMs00429745
Type: Neutral
Formula: C14H19N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)NC(C)C)C
InChI:   InChI=1/C14H19N3O3/c1-9(2)15-13(18)8-17-10-5-6-16(3)11(10)7-12(17)14(19)20-4/h5-7,9H,8H2,1-4H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=35.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -1.23646  SlogP: 1.9166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700273  Sterimol/B1: 2.81574  Sterimol/B2: 3.70919  Sterimol/B3: 3.94941
  Sterimol/B4: 7.02505  Sterimol/L: 14.685 
 
 Surface and Volume Properties
  Accessible surface: 532.301  Positive charged surface: 382.851  Negative charged surface: 149.451  Volume: 272.75
  Hydrophobic surface: 402.914  Hydrophilic surface: 129.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.