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PUBCHEM-ZINC06765122

 MMsINC code: MMs03857760
Type: Neutral
Formula: C13H16N3O3+
SMILES:   O(C)c1cc(ccc1OC)\C=C\1/[N+](C)=C(NC/1=O)N
InChI:   InChI=1/C13H15N3O3/c1-16-9(12(17)15-13(16)14)6-8-4-5-10(18-2)11(7-8)19-3/h4-7H,1-3H3,(H2,14,15,17)/p+1

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Potential Energy
Epot(MMFF94)=411840 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -2.65089  SlogP: 0.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635191  Sterimol/B1: 2.18109  Sterimol/B2: 3.6862  Sterimol/B3: 3.93406
  Sterimol/B4: 6.08288  Sterimol/L: 13.2767 
 
 Surface and Volume Properties
  Accessible surface: 486.328  Positive charged surface: 382.144  Negative charged surface: 104.184  Volume: 244.875
  Hydrophobic surface: 312.579  Hydrophilic surface: 173.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.