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NCID-ZINC05724281

 MMsINC code: MMs02490963
Type: Neutral
Formula: C15H17N3O4
SMILES:   O1C(=NC(\C=N\C(CCCN)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C15H17N3O4/c16-8-4-7-11(14(19)20)17-9-12-15(21)22-13(18-12)10-5-2-1-3-6-10/h1-3,5-6,9,11-12H,4,7-8,16H2,(H,19,20)/b17-9+/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.9358  SlogP: 0.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166829  Sterimol/B1: 3.1127  Sterimol/B2: 4.63186  Sterimol/B3: 5.11343
  Sterimol/B4: 6.85145  Sterimol/L: 15.266 
 
 Surface and Volume Properties
  Accessible surface: 570.023  Positive charged surface: 364.958  Negative charged surface: 205.065  Volume: 281.625
  Hydrophobic surface: 331.695  Hydrophilic surface: 238.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.