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PUBCHEM-ZINC05503151

 MMsINC code: MMs03290010
Type: Neutral
Formula: C13H17N3O3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=N\NC(=O)N)\C
InChI:   InChI=1/C13H17N3O3/c1-9(15-16-13(14)17)4-5-10-6-7-11(18-2)12(8-10)19-3/h4-8H,1-3H3,(H3,14,16,17)/b5-4+,15-9-

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Potential Energy
Epot(MMFF94)=80.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.6302  SlogP: 1.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964409  Sterimol/B1: 2.06294  Sterimol/B2: 2.36115  Sterimol/B3: 2.50747
  Sterimol/B4: 7.47708  Sterimol/L: 15.3375 
 
 Surface and Volume Properties
  Accessible surface: 519.553  Positive charged surface: 362.716  Negative charged surface: 156.837  Volume: 255.875
  Hydrophobic surface: 352.469  Hydrophilic surface: 167.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.