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NCID-ZINC01663190

 MMsINC code: MMs02299703
Type: Neutral
Formula: C16H12N2O3
SMILES:   O=C(c1[n+]([O-])c2c([n+]([O-])c1C)cccc2)c1ccccc1
InChI:   InChI=1/C16H12N2O3/c1-11-15(16(19)12-7-3-2-4-8-12)18(21)14-10-6-5-9-13(14)17(11)20/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -3.88978  SlogP: 1.64602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121511  Sterimol/B1: 2.38147  Sterimol/B2: 4.1336  Sterimol/B3: 4.24993
  Sterimol/B4: 6.9096  Sterimol/L: 14.4389 
 
 Surface and Volume Properties
  Accessible surface: 481.178  Positive charged surface: 226.715  Negative charged surface: 254.464  Volume: 256.375
  Hydrophobic surface: 400.105  Hydrophilic surface: 81.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.