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NCID-ZINC01613018

 MMsINC code: MMs02263208
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.615 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: 0.0283585  Sterimol/B1: 2.28826  Sterimol/B2: 2.43271  Sterimol/B3: 3.32719
  Sterimol/B4: 6.4388  Sterimol/L: 16.4825 
 
 Surface and Volume Properties
  Accessible surface: 499.509  Positive charged surface: 211.327  Negative charged surface: 288.182  Volume: 261.875
  Hydrophobic surface: 321.146  Hydrophilic surface: 178.363
 
 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.