MMsINC Database Search


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MMsINC code: MMs02230085

Type: Neutral
Formula: C₁₈H₁₃FN₂O₂

SMILES:

Fc1ccccc1C(=O)NNC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13FN2O2/c19-16-8-4-3-7-15(16)18(23)21-20-17(22)14-10-9-12-5-1-2-6-13(12)11-14/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)=89.3229 kcal/mol

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

Topological Properties
Globularity: 2.10517e-07	Sterimol/B1: 2.09834	Sterimol/B2: 2.10259	Sterimol/B3: 3.94799
Sterimol/B4: 4.37276	Sterimol/L: 18.7806

Surface and Volume Properties
Accessible surface: 542.788	Positive charged surface: 254.445	Negative charged surface: 277.272	Volume: 284.5
Hydrophobic surface: 453.725	Hydrophilic surface: 89.063

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.