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NCID-ZINC01750048

 MMsINC code: MMs02361857
Type: Neutral
Formula: C17H19N3O4
SMILES:   O=C1NC(=NC(C(O)=O)=C1CCCCc1ccccc1)NC(=O)C
InChI:   InChI=1/C17H19N3O4/c1-11(21)18-17-19-14(16(23)24)13(15(22)20-17)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,24)(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=40.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -4.2619  SlogP: 1.35997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287435  Sterimol/B1: 2.41339  Sterimol/B2: 4.11777  Sterimol/B3: 4.62988
  Sterimol/B4: 5.12518  Sterimol/L: 19.4473 
 
 Surface and Volume Properties
  Accessible surface: 594.766  Positive charged surface: 376.746  Negative charged surface: 218.02  Volume: 307.125
  Hydrophobic surface: 381.493  Hydrophilic surface: 213.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02361858
NCID-ZINC01750048