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NCID-ZINC04773669

 MMsINC code: MMs02403414
Type: Neutral
Formula: C28H22N7O5+
SMILES:   O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2c3cc([N+](=O)[O-])ccc3[n+]
(cc2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C28H21N7O5/c1-33-15-12-25(24-17-22(34(37)38)7-9-26(24)33)31-21-6-8-23(27(16-21)35(39)40)28(36)32-19-4-2-18(3-5-19)30-20-10-13-29-14-11-20/h2-17H,1H3,(H2,29,30,32,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.119 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: 0.0322904  Sterimol/B1: 2.18942  Sterimol/B2: 3.98829  Sterimol/B3: 5.13829
  Sterimol/B4: 9.00252  Sterimol/L: 25.0186 
 
 Surface and Volume Properties
  Accessible surface: 816.097  Positive charged surface: 462.439  Negative charged surface: 348.541  Volume: 472.875
  Hydrophobic surface: 543.466  Hydrophilic surface: 272.631
 
 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.