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IBS-ZINC00113427

 MMsINC code: MMs01730133
Type: Neutral
Formula: C15H18N4O3
SMILES:   O=C1NC(=NN=C1C)Nc1ccc(cc1)C(OCC(C)C)=O
InChI:   InChI=1/C15H18N4O3/c1-9(2)8-22-14(21)11-4-6-12(7-5-11)16-15-17-13(20)10(3)18-19-15/h4-7,9H,8H2,1-3H3,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=75.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -3.71699  SlogP: 1.773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195142  Sterimol/B1: 2.48666  Sterimol/B2: 2.55555  Sterimol/B3: 3.51217
  Sterimol/B4: 5.73832  Sterimol/L: 18.886 
 
 Surface and Volume Properties
  Accessible surface: 570.125  Positive charged surface: 357.616  Negative charged surface: 212.509  Volume: 284.875
  Hydrophobic surface: 355.873  Hydrophilic surface: 214.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.