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NCID-ZINC05724283

 MMsINC code: MMs02490964
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-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8214 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: 0.172502  Sterimol/B1: 3.09147  Sterimol/B2: 4.20239  Sterimol/B3: 5.36767
  Sterimol/B4: 6.53636  Sterimol/L: 15.2722 
 
 Surface and Volume Properties
  Accessible surface: 574.63  Positive charged surface: 367.91  Negative charged surface: 206.719  Volume: 282.875
  Hydrophobic surface: 333.579  Hydrophilic surface: 241.051
 
 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.