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NCID-ZINC01709754

 MMsINC code: MMs02337075
Type: Neutral
Formula: C16H10N2O4
SMILES:   OC(=O)c1cc(nc2c1cccc2[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C16H10N2O4/c19-16(20)12-9-13(10-5-2-1-3-6-10)17-15-11(12)7-4-8-14(15)18(21)22/h1-9H,(H,19,20)

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Potential Energy
Epot(MMFF94)=93.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.266 g/mol  logS: -5.12823  SlogP: 3.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000106147  Sterimol/B1: 2.10506  Sterimol/B2: 2.10621  Sterimol/B3: 5.63479
  Sterimol/B4: 6.73343  Sterimol/L: 14.2119 
 
 Surface and Volume Properties
  Accessible surface: 483.884  Positive charged surface: 215.369  Negative charged surface: 257.444  Volume: 257.625
  Hydrophobic surface: 308.475  Hydrophilic surface: 175.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02337076
NCID-ZINC01709754