MMsINC Database Search


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MMsINC code: MMs02184849

Type: Tautomer
Formula: C₁₅H₁₃NO

SMILES:

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

InChI:

InChI=1/C15H13NO/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-11H,16H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8382 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.72042	SlogP: 2.8691	Reactive groups: 1

Topological Properties
Globularity: 0.0610383	Sterimol/B1: 2.41558	Sterimol/B2: 3.25644	Sterimol/B3: 3.28052
Sterimol/B4: 6.65721	Sterimol/L: 13.578

Surface and Volume Properties
Accessible surface: 452.671	Positive charged surface: 258.042	Negative charged surface: 194.629	Volume: 228
Hydrophobic surface: 382.186	Hydrophilic surface: 70.485

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:

MMs02184848
MDPI-ZINC04262713