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CHEMBLOCK-ZINC04593704

 MMsINC code: MMs00560168
Type: Neutral
Formula: C20H15N3O6
SMILES:   Oc1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1
InChI:   InChI=1/C20H15N3O6/c24-19-9-5-4-8-17(19)21(13-14-6-2-1-3-7-14)20(25)16-11-10-15(22(26)27)12-18(16)23(28)29/h1-12,24H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.355 g/mol  logS: -6.23529  SlogP: 4.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187895  Sterimol/B1: 3.43899  Sterimol/B2: 4.46769  Sterimol/B3: 5.10084
  Sterimol/B4: 6.7662  Sterimol/L: 15.2593 
 
 Surface and Volume Properties
  Accessible surface: 567.562  Positive charged surface: 265.898  Negative charged surface: 301.664  Volume: 341
  Hydrophobic surface: 392.685  Hydrophilic surface: 174.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.