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MMsINC code: MMs00507947

Type: Ionized
Formula: C₂₂H₁₂N₃O₄-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)[O-])c1ccc(cc1)-c1[nH]c2c(n1)cccc
2

InChI:

InChI=1/C22H13N3O4/c26-20-15-10-7-13(22(28)29)11-16(15)21(27)25(20)14-8-5-12(6-9-14)19-23-17-3-1-2-4-18(17)24-19/h1-11H,(H,23,24)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.441 kcal/mol

Physical Properties
Molecular Weight: 382.355 g/mol	logS: -7.0938	SlogP: 2.394	Reactive groups: 0

Topological Properties
Globularity: 1.5895e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10258	Sterimol/B3: 3.51759
Sterimol/B4: 4.93274	Sterimol/L: 21.4618

Surface and Volume Properties
Accessible surface: 619.693	Positive charged surface: 289.06	Negative charged surface: 330.633	Volume: 341.25
Hydrophobic surface: 424.456	Hydrophilic surface: 195.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00507946
CHEMBLOCK-ZINC00716856