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PUBCHEM-ZINC05541379

 MMsINC code: MMs03302203
Type: Neutral
Formula: C13H13N3O2
SMILES:   Oc1cc(O)ccc1\C=N\c1nc(cc(n1)C)C
InChI:   InChI=1/C13H13N3O2/c1-8-5-9(2)16-13(15-8)14-7-10-3-4-11(17)6-12(10)18/h3-7,17-18H,1-2H3/b14-7+

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Potential Energy
Epot(MMFF94)=42.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -2.7171  SlogP: 2.25524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103215  Sterimol/B1: 2.12019  Sterimol/B2: 2.40937  Sterimol/B3: 2.50711
  Sterimol/B4: 7.27042  Sterimol/L: 14.9428 
 
 Surface and Volume Properties
  Accessible surface: 486.407  Positive charged surface: 321.439  Negative charged surface: 164.968  Volume: 232.75
  Hydrophobic surface: 350.572  Hydrophilic surface: 135.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.