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PUBCHEM-ZINC00370349

 MMsINC code: MMs02665338
Type: Neutral
Formula: C12H11N3O3
SMILES:   Oc1cc(cc(O)c1)C(=O)N\N=C\c1[nH]ccc1
InChI:   InChI=1/C12H11N3O3/c16-10-4-8(5-11(17)6-10)12(18)15-14-7-9-2-1-3-13-9/h1-7,13,16-17H,(H,15,18)/b14-7+

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Potential Energy
Epot(MMFF94)=58.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -1.41039  SlogP: 1.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255146  Sterimol/B1: 2.10482  Sterimol/B2: 2.29657  Sterimol/B3: 4.1476
  Sterimol/B4: 4.18065  Sterimol/L: 16.016 
 
 Surface and Volume Properties
  Accessible surface: 476.388  Positive charged surface: 273.815  Negative charged surface: 202.574  Volume: 224.125
  Hydrophobic surface: 239.6  Hydrophilic surface: 236.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.