MMsINC Database Search


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MMsINC code: MMs00644694

Type: Neutral
Formula: C₁₃H₈ClFINO

SMILES:

Ic1ccccc1C(=O)Nc1cc(Cl)c(F)cc1

InChI:

InChI=1/C13H8ClFINO/c14-10-7-8(5-6-11(10)15)17-13(18)9-3-1-2-4-12(9)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0877 kcal/mol

Physical Properties
Molecular Weight: 375.568 g/mol	logS: -5.37566	SlogP: 4.336	Reactive groups: 0

Topological Properties
Globularity: 0.0199404	Sterimol/B1: 2.48628	Sterimol/B2: 2.65667	Sterimol/B3: 3.64626
Sterimol/B4: 6.75274	Sterimol/L: 14.5242

Surface and Volume Properties
Accessible surface: 479.54	Positive charged surface: 173.155	Negative charged surface: 306.385	Volume: 247.375
Hydrophobic surface: 456.793	Hydrophilic surface: 22.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.