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NCID-ZINC05767855

 MMsINC code: MMs02497367
Type: Neutral
Formula: C16H10N2O5
SMILES:   O=C/1c2c(C\C\1=C\c1ccc([N+](=O)[O-])cc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C16H10N2O5/c19-16-11(8-10-4-6-12(7-5-10)17(20)21)9-14-13(16)2-1-3-15(14)18(22)23/h1-8H,9H2/b11-8+

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Potential Energy
Epot(MMFF94)=141.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.265 g/mol  logS: -5.73743  SlogP: 3.32537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00479574  Sterimol/B1: 2.1501  Sterimol/B2: 2.60389  Sterimol/B3: 4.86819
  Sterimol/B4: 5.60227  Sterimol/L: 15.9237 
 
 Surface and Volume Properties
  Accessible surface: 496.711  Positive charged surface: 187.202  Negative charged surface: 309.509  Volume: 260.5
  Hydrophobic surface: 301.799  Hydrophilic surface: 194.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.