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CHEMBRIDGE-ZINC00047118

 MMsINC code: MMs00584830
Type: Tautomer
Formula: C15H19N3O4
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)C1CCCNC1=O
InChI:   InChI=1/C15H19N3O4/c19-13-11(3-1-5-16-13)14(20)17-6-8-18(9-7-17)15(21)12-4-2-10-22-12/h2,4,10-11H,1,3,5-9H2,(H,16,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -1.87344  SlogP: 0.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575273  Sterimol/B1: 2.92843  Sterimol/B2: 3.79879  Sterimol/B3: 3.91867
  Sterimol/B4: 4.31677  Sterimol/L: 16.9403 
 
 Surface and Volume Properties
  Accessible surface: 516.638  Positive charged surface: 354.889  Negative charged surface: 161.749  Volume: 279.25
  Hydrophobic surface: 389.758  Hydrophilic surface: 126.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00584829
CHEMBRIDGE-ZINC00047118