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MMsINC code: MMs02175563

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)=81.7931 kcal/mol

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

Topological Properties
Globularity: 0.0158425	Sterimol/B1: 2.32861	Sterimol/B2: 3.6142	Sterimol/B3: 4.13733
Sterimol/B4: 6.47824	Sterimol/L: 16.8825

Surface and Volume Properties
Accessible surface: 553.082	Positive charged surface: 256.551	Negative charged surface: 290.037	Volume: 289.125
Hydrophobic surface: 403.787	Hydrophilic surface: 149.295

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

search links for this molecule:

Parent related molecule:

MMs02175562
MDPI-ZINC00201146