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CHEMBLOCK-ZINC03044961

 MMsINC code: MMs00535038
Type: Neutral
Formula: C20H14N4O6
SMILES:   O=C1N(Nc2ccc(cc2C)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3c([N+](=O)
[O-])cc2
InChI:   InChI=1/C20H14N4O6/c1-10-3-6-14(11(2)9-10)21-22-19(25)12-4-7-15(23(27)28)18-16(24(29)30)8-5-13(17(12)18)20(22)26/h3-9,21H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.354 g/mol  logS: -7.54861  SlogP: 3.89614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976976  Sterimol/B1: 2.4518  Sterimol/B2: 2.64254  Sterimol/B3: 5.3716
  Sterimol/B4: 6.37287  Sterimol/L: 16.718 
 
 Surface and Volume Properties
  Accessible surface: 587.972  Positive charged surface: 259.555  Negative charged surface: 319.436  Volume: 339.125
  Hydrophobic surface: 394.362  Hydrophilic surface: 193.61
 
 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.