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MMsINC code: MMs02184848

Type: Neutral
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)=79.5238 kcal/mol

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

Topological Properties
Globularity: 0.00067094	Sterimol/B1: 2.12093	Sterimol/B2: 2.32169	Sterimol/B3: 3.23028
Sterimol/B4: 5.53168	Sterimol/L: 14.6452

Surface and Volume Properties
Accessible surface: 454.496	Positive charged surface: 239.951	Negative charged surface: 214.545	Volume: 228.625
Hydrophobic surface: 385.999	Hydrophilic surface: 68.497

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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Ions/Tautomers related molecules

MMs02184849
MDPI-ZINC04262713