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NCID-ZINC05810555

MMsINC code: MMs02500134

Type: Ionized
Formula: C₂₄H₁₆N₃O₅-

SMILES:

O1c2c(C=C(C(=O)Nc3ccccc3C)C1=O)cc(N=Nc1ccccc1C(=O)[O-])cc2

InChI:

InChI=1/C24H17N3O5/c1-14-6-2-4-8-19(14)25-22(28)18-13-15-12-16(10-11-21(15)32-24(18)31)26-27-20-9-5-3-7-17(20)23(29)30/h2-13H,1H3,(H,25,28)(H,29,30)/p-1/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.408 g/mol	logS: -7.06014	SlogP: 3.71502	Reactive groups: 0

Topological Properties
Globularity: 0.00228703	Sterimol/B1: 2.37359	Sterimol/B2: 2.59242	Sterimol/B3: 3.23925
Sterimol/B4: 6.87705	Sterimol/L: 21.9676

Surface and Volume Properties
Accessible surface: 687.715	Positive charged surface: 342.933	Negative charged surface: 344.782	Volume: 389.375
Hydrophobic surface: 535.094	Hydrophilic surface: 152.621

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:

MMs02500133
NCID-ZINC05810555