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ASINEX-ZINC05001237

 MMsINC code: MMs00430371
Type: Neutral
Formula: C13H17N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N)C(C)C
InChI:   InChI=1/C13H17N3O3/c1-8(2)19-13(18)11-6-10-9(4-5-15(10)3)16(11)7-12(14)17/h4-6,8H,7H2,1-3H3,(H2,14,17)

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Potential Energy
Epot(MMFF94)=32.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.34245  SlogP: 1.6559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076409  Sterimol/B1: 2.34825  Sterimol/B2: 3.12651  Sterimol/B3: 4.84897
  Sterimol/B4: 6.35917  Sterimol/L: 14.0795 
 
 Surface and Volume Properties
  Accessible surface: 496.99  Positive charged surface: 329.717  Negative charged surface: 167.274  Volume: 254.5
  Hydrophobic surface: 311.929  Hydrophilic surface: 185.061
 
 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.