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MMsINC code: MMs02184600

Type: Ionized
Formula: C₁₄H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccccc1\C=N/c1ncccc1C

InChI:

InChI=1/C14H12N2O2/c1-10-5-4-8-15-13(10)16-9-11-6-2-3-7-12(11)14(17)18/h2-9H,1H3,(H,17,18)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2488 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -2.75306	SlogP: 1.50412	Reactive groups: 0

Topological Properties
Globularity: 0.254909	Sterimol/B1: 3.02227	Sterimol/B2: 3.14858	Sterimol/B3: 5.0135
Sterimol/B4: 5.50703	Sterimol/L: 11.4191

Surface and Volume Properties
Accessible surface: 441.87	Positive charged surface: 245.758	Negative charged surface: 196.112	Volume: 231.25
Hydrophobic surface: 328.657	Hydrophilic surface: 113.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02184599
MDPI-ZINC04235796