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ASINEX-ZINC05000644

 MMsINC code: MMs00429755
Type: Neutral
Formula: C13H17N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N(C)C)C
InChI:   InChI=1/C13H17N3O3/c1-14(2)12(17)8-16-9-5-6-15(3)10(9)7-11(16)13(18)19-4/h5-7H,8H2,1-4H3

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Potential Energy
Epot(MMFF94)=42.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -0.47605  SlogP: 1.4802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955055  Sterimol/B1: 3.30462  Sterimol/B2: 3.64457  Sterimol/B3: 4.22822
  Sterimol/B4: 5.72853  Sterimol/L: 13.081 
 
 Surface and Volume Properties
  Accessible surface: 496.836  Positive charged surface: 385.946  Negative charged surface: 110.889  Volume: 257.625
  Hydrophobic surface: 417.415  Hydrophilic surface: 79.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.