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CHEMBLOCK-ZINC03044975

 MMsINC code: MMs00535042
Type: Neutral
Formula: C20H14N4O6
SMILES:   O=C1N(Nc2ccc(cc2C)C)C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-
])cc1c23
InChI:   InChI=1/C20H14N4O6/c1-10-3-4-17(11(2)5-10)21-22-19(25)15-8-13(23(27)28)6-12-7-14(24(29)30)9-16(18(12)15)20(22)26/h3-9,21H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.709 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: 0.118597  Sterimol/B1: 2.51935  Sterimol/B2: 5.71292  Sterimol/B3: 6.49009
  Sterimol/B4: 7.11824  Sterimol/L: 15.9349 
 
 Surface and Volume Properties
  Accessible surface: 607.09  Positive charged surface: 248.388  Negative charged surface: 349.438  Volume: 339.5
  Hydrophobic surface: 374.177  Hydrophilic surface: 232.913
 
 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.