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NCID-ZINC04822050

 MMsINC code: MMs02409518
Type: Ionized
Formula: C26H18N8O5-2
SMILES:   Oc1ccc(N=Nc2ccc(N=Nc3c(N)c(N=Nc4ccc(cc4)C(=O)[O-])ccc3N)cc2)
cc1C(=O)[O-]
InChI:   InChI=1/C26H20N8O5/c27-20-10-11-21(33-30-15-3-1-14(2-4-15)25(36)37)23(28)24(20)34-31-17-7-5-16(6-8-17)29-32-18-9-12-22(35)19(13-18)26(38)39/h1-13,35H,27-28H2,(H,36,37)(H,38,39)/p-2/b32-29+,33-30+,34-31+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.481 g/mol  logS: -6.60279  SlogP: 4.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019058  Sterimol/B1: 2.36245  Sterimol/B2: 4.74299  Sterimol/B3: 4.75885
  Sterimol/B4: 8.82391  Sterimol/L: 25.5273 
 
 Surface and Volume Properties
  Accessible surface: 836.317  Positive charged surface: 407.516  Negative charged surface: 428.801  Volume: 460.625
  Hydrophobic surface: 541.795  Hydrophilic surface: 294.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02409517
NCID-ZINC04822050