MMsINC Database Search


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MMsINC code: MMs00042248

Type: Neutral
Formula: C₁₀H₇F₃N₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1n[nH]cc1

InChI:

InChI=1/C10H7F3N2/c11-10(12,13)8-3-1-2-7(6-8)9-4-5-14-15-9/h1-6H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9378 kcal/mol

Physical Properties
Molecular Weight: 212.174 g/mol	logS: -3.27265	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.0159206	Sterimol/B1: 2.097	Sterimol/B2: 2.5344	Sterimol/B3: 2.8891
Sterimol/B4: 5.99031	Sterimol/L: 12.2083

Surface and Volume Properties
Accessible surface: 377.176	Positive charged surface: 147.868	Negative charged surface: 229.307	Volume: 174.25
Hydrophobic surface: 181.741	Hydrophilic surface: 195.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.