MMsINC Database Search


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MMsINC code: MMs00044511

Type: Neutral
Formula: C₆H₅F₃N₂

SMILES:

FC(F)(F)c1ncc(N)cc1

InChI:

InChI=1/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9407 kcal/mol

Physical Properties
Molecular Weight: 162.114 g/mol	logS: -1.05709	SlogP: 1.9941	Reactive groups: 0

Topological Properties
Globularity: 0.0327142	Sterimol/B1: 2.15439	Sterimol/B2: 2.43699	Sterimol/B3: 2.81663
Sterimol/B4: 4.81455	Sterimol/L: 9.58759

Surface and Volume Properties
Accessible surface: 305.232	Positive charged surface: 147.476	Negative charged surface: 157.755	Volume: 122
Hydrophobic surface: 124.717	Hydrophilic surface: 180.515

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.