MMsINC Database Search


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MMsINC code: MMs02181076

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O=C1NC(=O)C(=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-15-13(11-7-3-1-4-8-11)14(16(19)17-15)12-9-5-2-6-10-12/h1-10H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3013 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.36006	SlogP: 2.2538	Reactive groups: 1

Topological Properties
Globularity: 0.216297	Sterimol/B1: 2.35043	Sterimol/B2: 3.32132	Sterimol/B3: 4.01661
Sterimol/B4: 7.85905	Sterimol/L: 11.0934

Surface and Volume Properties
Accessible surface: 460.618	Positive charged surface: 246.494	Negative charged surface: 214.124	Volume: 241.75
Hydrophobic surface: 336.215	Hydrophilic surface: 124.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.