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NCID-ZINC04773613

 MMsINC code: MMs02403399
Type: Neutral
Formula: C28H22N7O5+
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(Nc2c3cc([N+](=O)[O-])cc
c3ncc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C28H21N7O5/c1-33-14-11-20(12-15-33)30-18-2-4-19(5-3-18)32-28(36)23-8-6-21(16-27(23)35(39)40)31-26-10-13-29-25-9-7-22(34(37)38)17-24(25)26/h2-17H,1H3,(H2,29,31,32,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.528 g/mol  logS: -7.37599  SlogP: 5.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047496  Sterimol/B1: 2.45881  Sterimol/B2: 3.49958  Sterimol/B3: 6.39011
  Sterimol/B4: 8.61652  Sterimol/L: 25.1794 
 
 Surface and Volume Properties
  Accessible surface: 822.191  Positive charged surface: 475.209  Negative charged surface: 342.27  Volume: 472.75
  Hydrophobic surface: 534.53  Hydrophilic surface: 287.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.