MMsINC Database Search


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MMsINC code: MMs00054871

Type: Neutral
Formula: C₁₃H₁₀F₃N

SMILES:

FC(F)(F)c1ccccc1-c1ccccc1N

InChI:

InChI=1/C13H10F3N/c14-13(15,16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7838 kcal/mol

Physical Properties
Molecular Weight: 237.224 g/mol	logS: -4.58869	SlogP: 4.2661	Reactive groups: 0

Topological Properties
Globularity: 0.209339	Sterimol/B1: 2.349	Sterimol/B2: 2.42738	Sterimol/B3: 4.37723
Sterimol/B4: 5.57494	Sterimol/L: 12.1353

Surface and Volume Properties
Accessible surface: 401.85	Positive charged surface: 198.342	Negative charged surface: 202.983	Volume: 208.125
Hydrophobic surface: 277.466	Hydrophilic surface: 124.384

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.