MMsINC Database Search


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MMsINC code: MMs00023814

Type: Neutral
Formula: C₉H₆F₃N

SMILES:

FC(F)(F)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C9H6F3N/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7/h1-5,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0668 kcal/mol

Physical Properties
Molecular Weight: 185.148 g/mol	logS: -2.73133	SlogP: 3.4982	Reactive groups: 0

Topological Properties
Globularity: 0.0246597	Sterimol/B1: 2.53466	Sterimol/B2: 2.63677	Sterimol/B3: 2.63935
Sterimol/B4: 5.3193	Sterimol/L: 10.8329

Surface and Volume Properties
Accessible surface: 337.453	Positive charged surface: 124.325	Negative charged surface: 206.743	Volume: 150.375
Hydrophobic surface: 183.408	Hydrophilic surface: 154.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.