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MMsINC code: MMs02633044

Type: Ionized
Formula: C₁₉H₁₃N₂O₃-

SMILES:

O=C(Nc1ncccc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H14N2O3/c22-18(21-17-11-5-6-12-20-17)15-9-3-1-7-13(15)14-8-2-4-10-16(14)19(23)24/h1-12H,(H,23,24)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8056 kcal/mol

Physical Properties
Molecular Weight: 317.324 g/mol	logS: -5.06422	SlogP: 2.3644	Reactive groups: 0

Topological Properties
Globularity: 0.215144	Sterimol/B1: 3.59414	Sterimol/B2: 4.47461	Sterimol/B3: 4.6488
Sterimol/B4: 8.12496	Sterimol/L: 14.0681

Surface and Volume Properties
Accessible surface: 533.509	Positive charged surface: 283.686	Negative charged surface: 249.823	Volume: 298
Hydrophobic surface: 434.482	Hydrophilic surface: 99.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02633043
PUBCHEM-ZINC00107146