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ASINEX-ZINC00523451

 MMsINC code: MMs00137961
Type: Neutral
Formula: C16H17N3O3
SMILES:   OC=1C=2CCCCC=2NC(=O)C=1C(=O)Nc1ncccc1C
InChI:   InChI=1/C16H17N3O3/c1-9-5-4-8-17-14(9)19-16(22)12-13(20)10-6-2-3-7-11(10)18-15(12)21/h4-5,8H,2-3,6-7H2,1H3,(H,17,19,22)(H2,18,20,21)

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Potential Energy
Epot(MMFF94)=50.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.52209  SlogP: 2.09852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850534  Sterimol/B1: 2.24717  Sterimol/B2: 2.38137  Sterimol/B3: 5.01391
  Sterimol/B4: 6.10774  Sterimol/L: 16.2746 
 
 Surface and Volume Properties
  Accessible surface: 524.547  Positive charged surface: 350.965  Negative charged surface: 173.581  Volume: 278.125
  Hydrophobic surface: 387.594  Hydrophilic surface: 136.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.