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ASINEX-ZINC00860664

 MMsINC code: MMs00196932
Type: Neutral
Formula: C22H17N3O4
SMILES:   Oc1cc(ccc1O)-c1[nH]c(-c2cc([N+](=O)[O-])ccc2C)c(n1)-c1ccccc1
InChI:   InChI=1/C22H17N3O4/c1-13-7-9-16(25(28)29)12-17(13)21-20(14-5-3-2-4-6-14)23-22(24-21)15-8-10-18(26)19(27)11-15/h2-12,26-27H,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.395 g/mol  logS: -8.00537  SlogP: 5.03852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104501  Sterimol/B1: 2.34075  Sterimol/B2: 6.33306  Sterimol/B3: 6.52528
  Sterimol/B4: 6.72875  Sterimol/L: 15.6947 
 
 Surface and Volume Properties
  Accessible surface: 634.436  Positive charged surface: 338.055  Negative charged surface: 296.381  Volume: 356.125
  Hydrophobic surface: 432.82  Hydrophilic surface: 201.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.