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ASINEX-ZINC00314941

 MMsINC code: MMs00116894
Type: Neutral
Formula: C16H19N3O4
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)NNC(=O)CC)cccc2
InChI:   InChI=1/C16H19N3O4/c1-3-9-19-11-8-6-5-7-10(11)14(21)13(16(19)23)15(22)18-17-12(20)4-2/h5-8,21H,3-4,9H2,1-2H3,(H,17,20)(H,18,22)

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Potential Energy
Epot(MMFF94)=71.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -2.98804  SlogP: 1.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440972  Sterimol/B1: 2.31068  Sterimol/B2: 3.30367  Sterimol/B3: 3.81651
  Sterimol/B4: 9.10707  Sterimol/L: 16.7237 
 
 Surface and Volume Properties
  Accessible surface: 570.004  Positive charged surface: 355.96  Negative charged surface: 214.044  Volume: 294.25
  Hydrophobic surface: 367.443  Hydrophilic surface: 202.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.