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MMsINC code: MMs02683553

Type: Tautomer
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C/Nc1ncccc1

InChI:

InChI=1/C15H14N2O2/c1-19-13-7-5-12(6-8-13)14(18)9-11-17-15-4-2-3-10-16-15/h2-11H,1H3,(H,16,17)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1598 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.65666	SlogP: 2.8987	Reactive groups: 1

Topological Properties
Globularity: 0.00404995	Sterimol/B1: 2.41173	Sterimol/B2: 2.47112	Sterimol/B3: 2.85282
Sterimol/B4: 4.7818	Sterimol/L: 18.2546

Surface and Volume Properties
Accessible surface: 497.08	Positive charged surface: 307.382	Negative charged surface: 189.699	Volume: 249.75
Hydrophobic surface: 425.018	Hydrophilic surface: 72.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02683552
PUBCHEM-ZINC00438063