MMsINC Database Search


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MMsINC code: MMs00626390

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1NC(=O)c2c1c(NC(=O)c1ccc(cc1)C)ccc2

InChI:

InChI=1/C16H12N2O3/c1-9-5-7-10(8-6-9)14(19)17-12-4-2-3-11-13(12)16(21)18-15(11)20/h2-8H,1H3,(H,17,19)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6723 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.48463	SlogP: 2.13092	Reactive groups: 0

Topological Properties
Globularity: 0.0161977	Sterimol/B1: 2.54375	Sterimol/B2: 2.58744	Sterimol/B3: 3.97902
Sterimol/B4: 5.32336	Sterimol/L: 15.9445

Surface and Volume Properties
Accessible surface: 494.429	Positive charged surface: 268.578	Negative charged surface: 225.851	Volume: 254
Hydrophobic surface: 332.614	Hydrophilic surface: 161.815

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