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PUBCHEM-ZINC06188385

 MMsINC code: MMs03589679
Type: Neutral
Formula: C16H8N2O3
SMILES:   O=C1c2c(ccc3c2n[nH]c3C=O)C(=O)c2c1cccc2
InChI:   InChI=1/C16H8N2O3/c19-7-12-10-5-6-11-13(14(10)18-17-12)16(21)9-4-2-1-3-8(9)15(11)20/h1-7H,(H,17,18)

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Potential Energy
Epot(MMFF94)=75.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.251 g/mol  logS: -4.32675  SlogP: 2.1508  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.81954e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.11083  Sterimol/B3: 4.32725
  Sterimol/B4: 4.39612  Sterimol/L: 15.2659 
 
 Surface and Volume Properties
  Accessible surface: 460.883  Positive charged surface: 236.44  Negative charged surface: 218.356  Volume: 240.25
  Hydrophobic surface: 258.579  Hydrophilic surface: 202.304
 
 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.