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ASINEX-ZINC00792754

 MMsINC code: MMs00165453
Type: Neutral
Formula: C20H14N2O4
SMILES:   O=C1N(c2cccc(C)c2C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C20H14N2O4/c1-11-5-3-8-16(12(11)2)21-19(23)14-7-4-6-13-17(22(25)26)10-9-15(18(13)14)20(21)24/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -7.06109  SlogP: 4.16544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11293  Sterimol/B1: 2.53625  Sterimol/B2: 4.58428  Sterimol/B3: 5.16725
  Sterimol/B4: 6.05333  Sterimol/L: 15.8517 
 
 Surface and Volume Properties
  Accessible surface: 540.49  Positive charged surface: 245.456  Negative charged surface: 284.523  Volume: 307.75
  Hydrophobic surface: 418.439  Hydrophilic surface: 122.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.