MMsINC Database Search


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MMsINC code: MMs01072546

Type: Neutral
Formula: C₈H₅F₃INO

SMILES:

Ic1ccc(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C8H5F3INO/c9-8(10,11)7(14)13-6-3-1-5(12)2-4-6/h1-4H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1565 kcal/mol

Physical Properties
Molecular Weight: 315.032 g/mol	logS: -3.66148	SlogP: 3.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0319432	Sterimol/B1: 2.58679	Sterimol/B2: 2.77119	Sterimol/B3: 2.83035
Sterimol/B4: 4.85151	Sterimol/L: 13.0774

Surface and Volume Properties
Accessible surface: 398.04	Positive charged surface: 106.567	Negative charged surface: 291.473	Volume: 180.25
Hydrophobic surface: 240.152	Hydrophilic surface: 157.888

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.