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NCID-ZINC04778074

 MMsINC code: MMs02405271
Type: Neutral
Formula: C16H12N2O5
SMILES:   O=C(\C=C(\C)/c1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H12N2O5/c1-11(12-4-2-6-14(9-12)17(20)21)8-16(19)13-5-3-7-15(10-13)18(22)23/h2-10H,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.281 g/mol  logS: -5.87437  SlogP: 3.7892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560671  Sterimol/B1: 2.15479  Sterimol/B2: 2.41128  Sterimol/B3: 5.17028
  Sterimol/B4: 6.7765  Sterimol/L: 17.5373 
 
 Surface and Volume Properties
  Accessible surface: 528.712  Positive charged surface: 211.451  Negative charged surface: 317.261  Volume: 272.125
  Hydrophobic surface: 342.425  Hydrophilic surface: 186.287
 
 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.