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PUBCHEM-ZINC05761263

 MMsINC code: MMs03374521
Type: Ionized
Formula: C15H18N3O4-
SMILES:   O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])C(O)C
InChI:   InChI=1/C15H19N3O4/c1-7(2)15(4)14(22)17-12(18-15)11-10(13(20)21)5-9(6-16-11)8(3)19/h5-8,19H,1-4H3,(H,20,21)(H,17,18,22)/p-1/t8-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=69.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -2.44275  SlogP: -0.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772324  Sterimol/B1: 3.23608  Sterimol/B2: 3.53089  Sterimol/B3: 4.0294
  Sterimol/B4: 6.08405  Sterimol/L: 15.2184 
 
 Surface and Volume Properties
  Accessible surface: 531.394  Positive charged surface: 323.217  Negative charged surface: 208.176  Volume: 283.5
  Hydrophobic surface: 272.028  Hydrophilic surface: 259.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03374520
PUBCHEM-ZINC05761263