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MDPI-ZINC02021949

 MMsINC code: MMs02176207
Type: Neutral
Formula: C15H19N3O3
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)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.75976  SlogP: 1.63327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606443  Sterimol/B1: 2.18432  Sterimol/B2: 3.60913  Sterimol/B3: 4.95156
  Sterimol/B4: 6.51054  Sterimol/L: 15.2616 
 
 Surface and Volume Properties
  Accessible surface: 515.156  Positive charged surface: 341.851  Negative charged surface: 173.305  Volume: 276.125
  Hydrophobic surface: 288.539  Hydrophilic surface: 226.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02176208
MDPI-ZINC02021949