MMsINC Database Search


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MMsINC code: MMs02181537

Type: Neutral
Formula: C₁₀H₆F₃N

SMILES:

FC(F)(F)c1ncc2c(c1)cccc2

InChI:

InChI=1/C10H6F3N/c11-10(12,13)9-5-7-3-1-2-4-8(7)6-14-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7066 kcal/mol

Physical Properties
Molecular Weight: 197.159 g/mol	logS: -3.21409	SlogP: 3.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0211546	Sterimol/B1: 2.57811	Sterimol/B2: 2.68979	Sterimol/B3: 2.91031
Sterimol/B4: 5.4756	Sterimol/L: 11.194

Surface and Volume Properties
Accessible surface: 356.06	Positive charged surface: 147.36	Negative charged surface: 197.629	Volume: 162.75
Hydrophobic surface: 240.557	Hydrophilic surface: 115.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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.