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CHEMBRIDGE-ZINC02917660

 MMsINC code: MMs00741269
Type: Neutral
Formula: C16H19N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)C(=O)N1CCCCCC1
InChI:   InChI=1/C16H19N3O4/c20-14(15(21)19-9-3-1-2-4-10-19)18-17-11-12-5-7-13(8-6-12)16(22)23/h5-8,11H,1-4,9-10H2,(H,18,20)(H,22,23)/b17-11+

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Potential Energy
Epot(MMFF94)=105.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -2.76215  SlogP: 1.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246779  Sterimol/B1: 2.62744  Sterimol/B2: 3.12709  Sterimol/B3: 3.61363
  Sterimol/B4: 5.80103  Sterimol/L: 18.4419 
 
 Surface and Volume Properties
  Accessible surface: 562.32  Positive charged surface: 374.752  Negative charged surface: 187.569  Volume: 295.5
  Hydrophobic surface: 371.685  Hydrophilic surface: 190.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00741270
CHEMBRIDGE-ZINC02917660