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IBS-ZINC00275676

 MMsINC code: MMs01734277
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C(=O)c1nc[nH]c1C(=O)NCc1ccccc1)CC
InChI:   InChI=1/C14H15N3O3/c1-2-20-14(19)12-11(16-9-17-12)13(18)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=42.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.91791  SlogP: 1.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432075  Sterimol/B1: 2.60436  Sterimol/B2: 3.61703  Sterimol/B3: 3.61913
  Sterimol/B4: 6.38328  Sterimol/L: 17.7165 
 
 Surface and Volume Properties
  Accessible surface: 532.095  Positive charged surface: 362.185  Negative charged surface: 169.91  Volume: 256.75
  Hydrophobic surface: 391.743  Hydrophilic surface: 140.352
 
 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: no related molecules available.