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PUBCHEM-ZINC05826192

 MMsINC code: MMs03403105
Type: Neutral
Formula: C13H15N3O3
SMILES:   O=C(N=N\C(=C\CC=C)\C)c1cc(N(O)O)ccc1
InChI:   InChI=1/C13H15N3O3/c1-3-4-6-10(2)14-15-13(17)11-7-5-8-12(9-11)16(18)19/h3,5-9,18-19H,1,4H2,2H3/b10-6-,15-14+

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Potential Energy
Epot(MMFF94)=71.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.69661  SlogP: 3.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168896  Sterimol/B1: 2.04365  Sterimol/B2: 2.74325  Sterimol/B3: 3.32632
  Sterimol/B4: 7.02199  Sterimol/L: 17.0399 
 
 Surface and Volume Properties
  Accessible surface: 524.681  Positive charged surface: 303.524  Negative charged surface: 221.157  Volume: 250.875
  Hydrophobic surface: 323.468  Hydrophilic surface: 201.213
 
 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.