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PUBCHEM-ZINC06520274

 MMsINC code: MMs03778763
Type: Neutral
Formula: C12H13N3O3
SMILES:   O(C)c1cc(ccc1O)\C=C\1/N(C)C(=NC/1=O)N
InChI:   InChI=1/C12H13N3O3/c1-15-8(11(17)14-12(15)13)5-7-3-4-9(16)10(6-7)18-2/h3-6,16H,1-2H3,(H2,13,14,17)/b8-5+

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Potential Energy
Epot(MMFF94)=64.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -2.26295  SlogP: 0.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480801  Sterimol/B1: 2.47535  Sterimol/B2: 2.53248  Sterimol/B3: 3.73398
  Sterimol/B4: 6.24821  Sterimol/L: 13.6142 
 
 Surface and Volume Properties
  Accessible surface: 455.096  Positive charged surface: 333.834  Negative charged surface: 121.262  Volume: 226.625
  Hydrophobic surface: 272.18  Hydrophilic surface: 182.916
 
 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.