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ASINEX-ZINC04011653

 MMsINC code: MMs00296164
Type: Neutral
Formula: C24H16N2O4
SMILES:   O=C1N(c2ccccc2[N+](=O)[O-])C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C24H16N2O4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)25(23)17-11-5-6-12-18(17)26(29)30/h1-12,19-22H/t19-,20+,21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.402 g/mol  logS: -5.97298  SlogP: 3.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136818  Sterimol/B1: 2.33477  Sterimol/B2: 3.29059  Sterimol/B3: 4.71192
  Sterimol/B4: 8.73267  Sterimol/L: 14.385 
 
 Surface and Volume Properties
  Accessible surface: 599.144  Positive charged surface: 284.959  Negative charged surface: 314.186  Volume: 352.25
  Hydrophobic surface: 475.028  Hydrophilic surface: 124.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.