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PUBCHEM-ZINC05864384

 MMsINC code: MMs03423086
Type: Tautomer
Formula: C15H22N3O2+
SMILES:   OC=1CC(CC(=O)C=1\C=N/CCC[n+]1cc[nH]c1)(C)C
InChI:   InChI=1/C15H21N3O2/c1-15(2)8-13(19)12(14(20)9-15)10-16-4-3-6-18-7-5-17-11-18/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,16,19,20)/p+1

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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -1.85354  SlogP: 2.2307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668004  Sterimol/B1: 2.75071  Sterimol/B2: 3.00097  Sterimol/B3: 4.35751
  Sterimol/B4: 5.33391  Sterimol/L: 16.9456 
 
 Surface and Volume Properties
  Accessible surface: 547.459  Positive charged surface: 439.237  Negative charged surface: 108.222  Volume: 281
  Hydrophobic surface: 324.899  Hydrophilic surface: 222.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03423084
PUBCHEM-ZINC05864384