MMsINC Database Search


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MMsINC code: MMs00692131

Type: Neutral
Formula: C₁₃H₈F₂INO

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C13H8F2INO/c14-9-4-5-12(11(15)7-9)17-13(18)8-2-1-3-10(16)6-8/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5708 kcal/mol

Physical Properties
Molecular Weight: 359.113 g/mol	logS: -4.93635	SlogP: 3.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0152159	Sterimol/B1: 2.19038	Sterimol/B2: 2.69794	Sterimol/B3: 3.31215
Sterimol/B4: 6.57531	Sterimol/L: 14.5398

Surface and Volume Properties
Accessible surface: 470.607	Positive charged surface: 172.743	Negative charged surface: 297.865	Volume: 238.625
Hydrophobic surface: 437.466	Hydrophilic surface: 33.141

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.