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MMsINC code: MMs02184278

Type: Tautomer
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C/c1cc(N)ccc1)c1ccccc1

InChI:

InChI=1/C15H13NO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11H,16H2/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7633 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.68439	SlogP: 3.1649	Reactive groups: 1

Topological Properties
Globularity: 0.0585986	Sterimol/B1: 2.75424	Sterimol/B2: 3.1837	Sterimol/B3: 3.67439
Sterimol/B4: 5.33213	Sterimol/L: 13.78

Surface and Volume Properties
Accessible surface: 449.744	Positive charged surface: 256.378	Negative charged surface: 193.366	Volume: 229
Hydrophobic surface: 376.487	Hydrophilic surface: 73.257

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

MMs02184277
MDPI-ZINC04235315