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NCID-ZINC04771771

 MMsINC code: MMs02402850
Type: Neutral
Formula: C17H21N3O3
SMILES:   O=C1NC(=NC(CCC(O)=O)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C17H21N3O3/c18-17-19-14(10-11-15(21)22)13(16(23)20-17)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,21,22)(H3,18,19,20,23)

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Potential Energy
Epot(MMFF94)=-5.98023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.73706  SlogP: 1.96277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501648  Sterimol/B1: 2.99822  Sterimol/B2: 3.59648  Sterimol/B3: 5.03963
  Sterimol/B4: 6.61299  Sterimol/L: 16.9083 
 
 Surface and Volume Properties
  Accessible surface: 594.889  Positive charged surface: 382.317  Negative charged surface: 212.572  Volume: 307.375
  Hydrophobic surface: 341.37  Hydrophilic surface: 253.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02402851
NCID-ZINC04771771