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MMsINC code: MMs00556464

Type: Ionized
Formula: C₂₀H₁₂N₃O₅-

SMILES:

O=C\1N(c2ccc(cc2)C(=O)[O-])C(=O)NC(=O)/C/1=C\c1c2c([nH]c1)cc
cc2

InChI:

InChI=1/C20H13N3O5/c24-17-15(9-12-10-21-16-4-2-1-3-14(12)16)18(25)23(20(28)22-17)13-7-5-11(6-8-13)19(26)27/h1-10,21H,(H,26,27)(H,22,24,28)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3509 kcal/mol

Physical Properties
Molecular Weight: 374.332 g/mol	logS: -5.04872	SlogP: 1.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0257828	Sterimol/B1: 2.46771	Sterimol/B2: 2.47926	Sterimol/B3: 3.96558
Sterimol/B4: 7.07964	Sterimol/L: 18.9001

Surface and Volume Properties
Accessible surface: 592.188	Positive charged surface: 285.348	Negative charged surface: 300.899	Volume: 326.25
Hydrophobic surface: 335.341	Hydrophilic surface: 256.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00556463
CHEMBLOCK-ZINC04553160