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NCID-ZINC01722437

 MMsINC code: MMs02346916
Type: Neutral
Formula: C15H12N2O5
SMILES:   O=C(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H12N2O5/c18-15(9-11-1-5-13(6-2-11)16(19)20)10-12-3-7-14(8-4-12)17(21)22/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -5.16109  SlogP: 2.85724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114353  Sterimol/B1: 2.42278  Sterimol/B2: 3.5395  Sterimol/B3: 4.52146
  Sterimol/B4: 4.81558  Sterimol/L: 15.8994 
 
 Surface and Volume Properties
  Accessible surface: 521.567  Positive charged surface: 232.763  Negative charged surface: 288.804  Volume: 262.25
  Hydrophobic surface: 338.88  Hydrophilic surface: 182.687
 
 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.