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KEYORGANICS-ZINC04037051

 MMsINC code: MMs02117727
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C/1NC(=N\C\1=C/C=C/c1ccccc1)N(CC(O)=O)C
InChI:   InChI=1/C15H15N3O3/c1-18(10-13(19)20)15-16-12(14(21)17-15)9-5-8-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,19,20)(H,16,17,21)/b8-5+,12-9+

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Potential Energy
Epot(MMFF94)=44.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -3.28364  SlogP: 1.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183783  Sterimol/B1: 2.16867  Sterimol/B2: 2.54338  Sterimol/B3: 3.64298
  Sterimol/B4: 6.15031  Sterimol/L: 16.6765 
 
 Surface and Volume Properties
  Accessible surface: 542.277  Positive charged surface: 329.136  Negative charged surface: 213.141  Volume: 270.125
  Hydrophobic surface: 365.334  Hydrophilic surface: 176.943
 
 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


MMs02117728
KEYORGANICS-ZINC04037051