MMsINC Database Search


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MMsINC code: MMs00006277

Type: Neutral
Formula: C₇H₆F₃NO

SMILES:

FC(F)(F)Oc1cc(N)ccc1

InChI:

InChI=1/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1743 kcal/mol

Physical Properties
Molecular Weight: 177.125 g/mol	logS: -2.29509	SlogP: 2.5873	Reactive groups: 0

Topological Properties
Globularity: 0.0265339	Sterimol/B1: 2.56301	Sterimol/B2: 2.6371	Sterimol/B3: 2.64002
Sterimol/B4: 5.33093	Sterimol/L: 10.6897

Surface and Volume Properties
Accessible surface: 325.64	Positive charged surface: 140.439	Negative charged surface: 185.201	Volume: 136.75
Hydrophobic surface: 145.413	Hydrophilic surface: 180.227

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.