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CHEMSTAR-ZINC00027824

MMsINC code: MMs01072078

Type: Neutral
Formula: C15H13N3O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)C(O)c1ccccc1
InChI:   InChI=1/C15H13N3O5/c19-13-7-6-10(8-12(13)18(22)23)9-16-17-15(21)14(20)11-4-2-1-3-5-11/h1-9,14,19-20H,(H,17,21)/b16-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=115.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.285 g/mol  logS: -3.76389  SlogP: 1.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606042  Sterimol/B1: 2.92091  Sterimol/B2: 2.99436  Sterimol/B3: 4.99494
  Sterimol/B4: 6.06129  Sterimol/L: 16.0157 
 
 Surface and Volume Properties
  Accessible surface: 554.391  Positive charged surface: 274.814  Negative charged surface: 279.577  Volume: 276.125
  Hydrophobic surface: 321.863  Hydrophilic surface: 232.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.