MMsINC Database Search


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MMsINC code: MMs03171335

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(N)ccc2NC(=O)C

InChI:

InChI=1/C16H12N2O3/c1-8(19)18-12-7-6-11(17)13-14(12)16(21)10-5-3-2-4-9(10)15(13)20/h2-7H,17H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9498 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.81533	SlogP: 2.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0103823	Sterimol/B1: 2.31922	Sterimol/B2: 2.39936	Sterimol/B3: 2.73608
Sterimol/B4: 8.05709	Sterimol/L: 13.9781

Surface and Volume Properties
Accessible surface: 470.418	Positive charged surface: 273.433	Negative charged surface: 196.985	Volume: 250.25
Hydrophobic surface: 323.773	Hydrophilic surface: 146.645

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.