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MDPI-ZINC02021949

 MMsINC code: MMs02176208
Type: Ionized
Formula: C15H18N3O3-
SMILES:   O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])CC
InChI:   InChI=1/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=55.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -3.02021  SlogP: 0.29857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915707  Sterimol/B1: 2.85493  Sterimol/B2: 3.03212  Sterimol/B3: 4.78668
  Sterimol/B4: 5.94606  Sterimol/L: 15.3595 
 
 Surface and Volume Properties
  Accessible surface: 514.021  Positive charged surface: 315.958  Negative charged surface: 198.063  Volume: 275.875
  Hydrophobic surface: 303.952  Hydrophilic surface: 210.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02176207
MDPI-ZINC02021949