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MMsINC code: MMs02184277

Type: Neutral
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)=71.5532 kcal/mol

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

Topological Properties
Globularity: 2.88177e-07	Sterimol/B1: 2.09947	Sterimol/B2: 2.10042	Sterimol/B3: 3.63591
Sterimol/B4: 4.94867	Sterimol/L: 15.644

Surface and Volume Properties
Accessible surface: 467.908	Positive charged surface: 241.25	Negative charged surface: 226.658	Volume: 230.5
Hydrophobic surface: 372.175	Hydrophilic surface: 95.733

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

MMs02184278
MDPI-ZINC04235315