MMsINC Database Search


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MMsINC code: MMs02230087

Type: Neutral
Formula: C₁₈H₁₃FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)NNC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13FN2O2/c19-16-7-3-6-14(11-16)17(22)20-21-18(23)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7637 kcal/mol

Physical Properties
Molecular Weight: 308.312 g/mol	logS: -5.75626	SlogP: 3.0537	Reactive groups: 0

Topological Properties
Globularity: 2.1751e-07	Sterimol/B1: 2.09964	Sterimol/B2: 2.10157	Sterimol/B3: 3.96061
Sterimol/B4: 4.50334	Sterimol/L: 18.7901

Surface and Volume Properties
Accessible surface: 544.529	Positive charged surface: 248.086	Negative charged surface: 285.371	Volume: 282
Hydrophobic surface: 452.871	Hydrophilic surface: 91.658

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.