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ASINEX-ZINC04713074

 MMsINC code: MMs00362526
Type: Neutral
Formula: C21H14N4O5
SMILES:   Oc1cc(ccc1)-c1[nH]c(c(n1)-c1ccc([N+](=O)[O-])cc1)-c1ccc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C21H14N4O5/c26-18-3-1-2-15(12-18)21-22-19(13-4-8-16(9-5-13)24(27)28)20(23-21)14-6-10-17(11-7-14)25(29)30/h1-12,26H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.366 g/mol  logS: -8.68363  SlogP: 4.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040385  Sterimol/B1: 2.99242  Sterimol/B2: 3.22092  Sterimol/B3: 5.26926
  Sterimol/B4: 8.86167  Sterimol/L: 16.4357 
 
 Surface and Volume Properties
  Accessible surface: 638.113  Positive charged surface: 284.006  Negative charged surface: 354.107  Volume: 353.25
  Hydrophobic surface: 398.235  Hydrophilic surface: 239.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.