MMsINC Database Search


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MMsINC code: MMs01624067

Type: Neutral
Formula: C₁₃H₈F₂INO

SMILES:

Ic1ccccc1NC(=O)c1ccc(F)cc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4765 kcal/mol

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

Topological Properties
Globularity: 0.0158598	Sterimol/B1: 2.20384	Sterimol/B2: 2.76284	Sterimol/B3: 3.42766
Sterimol/B4: 6.74083	Sterimol/L: 14.5155

Surface and Volume Properties
Accessible surface: 459.478	Positive charged surface: 178.899	Negative charged surface: 280.58	Volume: 237
Hydrophobic surface: 431.006	Hydrophilic surface: 28.472

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.