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PUBCHEM-ZINC06131726

 MMsINC code: MMs03552211
Type: Neutral
Formula: C16H19N3O4
SMILES:   OC=1N(c2cc(C)c(cc2)C)C(=O)NC(=O)C=1\C=N\CCCO
InChI:   InChI=1/C16H19N3O4/c1-10-4-5-12(8-11(10)2)19-15(22)13(9-17-6-3-7-20)14(21)18-16(19)23/h4-5,8-9,20,22H,3,6-7H2,1-2H3,(H,18,21,23)/b17-9+

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Potential Energy
Epot(MMFF94)=69.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -3.17819  SlogP: 1.58244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626773  Sterimol/B1: 2.56021  Sterimol/B2: 3.43209  Sterimol/B3: 4.74174
  Sterimol/B4: 6.54667  Sterimol/L: 18.3719 
 
 Surface and Volume Properties
  Accessible surface: 578.921  Positive charged surface: 399.503  Negative charged surface: 179.418  Volume: 296.5
  Hydrophobic surface: 370.365  Hydrophilic surface: 208.556
 
 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.