MMsINC Database Search


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MMsINC code: MMs00101320

Type: Neutral
Formula: C₁₃H₉FINO

SMILES:

Ic1ccc(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C13H9FINO/c14-12-4-2-1-3-11(12)13(17)16-10-7-5-9(15)6-8-10/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1382 kcal/mol

Physical Properties
Molecular Weight: 341.123 g/mol	logS: -4.64137	SlogP: 3.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0145545	Sterimol/B1: 2.31145	Sterimol/B2: 2.47271	Sterimol/B3: 2.83335
Sterimol/B4: 5.28168	Sterimol/L: 16.1179

Surface and Volume Properties
Accessible surface: 463.015	Positive charged surface: 186.443	Negative charged surface: 276.572	Volume: 235.75
Hydrophobic surface: 430.636	Hydrophilic surface: 32.379

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.