MMsINC Database Search


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MMsINC code: MMs01658433

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H14N2O3/c20-16(19-12-6-2-1-3-7-12)11-22-17(21)14-10-18-15-9-5-4-8-13(14)15/h1-10,18H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4623 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.05294	SlogP: 2.9634	Reactive groups: 0

Topological Properties
Globularity: 0.00975	Sterimol/B1: 2.64747	Sterimol/B2: 2.68456	Sterimol/B3: 3.42313
Sterimol/B4: 4.62521	Sterimol/L: 18.7933

Surface and Volume Properties
Accessible surface: 547.859	Positive charged surface: 305.753	Negative charged surface: 235.65	Volume: 276
Hydrophobic surface: 417.13	Hydrophilic surface: 130.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.