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MMsINC code: MMs02187557

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC(=O)\C(=C/c1ccccc1N)\c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,16H2,(H,17,18)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4867 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.35847	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.190521	Sterimol/B1: 2.46344	Sterimol/B2: 3.29456	Sterimol/B3: 4.05817
Sterimol/B4: 7.84464	Sterimol/L: 10.8664

Surface and Volume Properties
Accessible surface: 443.791	Positive charged surface: 267.743	Negative charged surface: 176.048	Volume: 235.5
Hydrophobic surface: 301.087	Hydrophilic surface: 142.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02187558
MDPI-ZINC04701127