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NCID-ZINC05810553

 MMsINC code: MMs02500132
Type: Ionized
Formula: C23H14N3O5-
SMILES:   O1c2c(C=C(C(=O)Nc3ccccc3)C1=O)cc(N=Nc1ccccc1C(=O)[O-])cc2
InChI:   InChI=1/C23H15N3O5/c27-21(24-15-6-2-1-3-7-15)18-13-14-12-16(10-11-20(14)31-23(18)30)25-26-19-9-5-4-8-17(19)22(28)29/h1-13H,(H,24,27)(H,28,29)/p-1/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.381 g/mol  logS: -6.89967  SlogP: 3.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134599  Sterimol/B1: 2.26064  Sterimol/B2: 2.49965  Sterimol/B3: 4.1205
  Sterimol/B4: 6.19601  Sterimol/L: 21.9637 
 
 Surface and Volume Properties
  Accessible surface: 671.07  Positive charged surface: 321.232  Negative charged surface: 349.838  Volume: 369.25
  Hydrophobic surface: 509.261  Hydrophilic surface: 161.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02500131
NCID-ZINC05810553