MMsINC Database Search


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MMsINC code: MMs02216905

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)c1ccccc1

InChI:

InChI=1/C16H13NO/c1-12-11-16(18)17(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0117 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.26346	SlogP: 3.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0976453	Sterimol/B1: 3.28965	Sterimol/B2: 3.62129	Sterimol/B3: 3.62455
Sterimol/B4: 6.65755	Sterimol/L: 12.9027

Surface and Volume Properties
Accessible surface: 449.94	Positive charged surface: 248.045	Negative charged surface: 201.895	Volume: 238.625
Hydrophobic surface: 414.283	Hydrophilic surface: 35.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.