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MMsINC code: MMs00525025

Type: Ionized
Formula: C₂₁H₁₂N₃O₅-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(=O)[O-])c1ncccc1

InChI:

InChI=1/C21H13N3O5/c25-18(23-14-5-3-4-13(10-14)21(28)29)12-7-8-15-16(11-12)20(27)24(19(15)26)17-6-1-2-9-22-17/h1-11H,(H,23,25)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8317 kcal/mol

Physical Properties
Molecular Weight: 386.343 g/mol	logS: -5.01155	SlogP: 1.498	Reactive groups: 0

Topological Properties
Globularity: 0.0165801	Sterimol/B1: 3.10468	Sterimol/B2: 3.15768	Sterimol/B3: 3.97303
Sterimol/B4: 5.166	Sterimol/L: 20.8427

Surface and Volume Properties
Accessible surface: 622.804	Positive charged surface: 312.522	Negative charged surface: 310.282	Volume: 339.5
Hydrophobic surface: 401.935	Hydrophilic surface: 220.869

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

search links for this molecule:

Parent related molecule:

MMs00525024
CHEMBLOCK-ZINC01435464