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MMsINC code: MMs02187662

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

O=C(N\C(=C\c1c2c([nH]c1)cccc2)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H14N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-11,19H,(H,20,21)(H,22,23)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5545 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -4.41647	SlogP: 1.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0759932	Sterimol/B1: 2.36694	Sterimol/B2: 2.86341	Sterimol/B3: 4.21197
Sterimol/B4: 8.269	Sterimol/L: 15.523

Surface and Volume Properties
Accessible surface: 553.708	Positive charged surface: 257.49	Negative charged surface: 290.185	Volume: 288.375
Hydrophobic surface: 401.386	Hydrophilic surface: 152.322

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

MMs02187661
MDPI-ZINC04712377