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PUBCHEM-ZINC05761263

 MMsINC code: MMs03374520
Type: Neutral
Formula: C15H19N3O4
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)/t8-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=100.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.1823  SlogP: 1.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550002  Sterimol/B1: 3.40329  Sterimol/B2: 3.77025  Sterimol/B3: 3.78929
  Sterimol/B4: 6.54415  Sterimol/L: 15.4411 
 
 Surface and Volume Properties
  Accessible surface: 521.669  Positive charged surface: 334.837  Negative charged surface: 186.831  Volume: 282.75
  Hydrophobic surface: 248.731  Hydrophilic surface: 272.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03374521
PUBCHEM-ZINC05761263