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MMsINC code: MMs02184599

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

OC(=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)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5159 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.49261	SlogP: 2.83882	Reactive groups: 0

Topological Properties
Globularity: 0.134643	Sterimol/B1: 2.86359	Sterimol/B2: 2.94461	Sterimol/B3: 3.92839
Sterimol/B4: 5.73966	Sterimol/L: 12.1084

Surface and Volume Properties
Accessible surface: 445.276	Positive charged surface: 287.819	Negative charged surface: 157.457	Volume: 230
Hydrophobic surface: 328.905	Hydrophilic surface: 116.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02184600
MDPI-ZINC04235796