MMsINC Database Search


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MMsINC code: MMs00092461

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C14H11F3N2O/c15-14(16,17)13(20)19-12-3-1-10(2-4-12)9-11-5-7-18-8-6-11/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4312 kcal/mol

Physical Properties
Molecular Weight: 280.249 g/mol	logS: -3.5282	SlogP: 3.59307	Reactive groups: 0

Topological Properties
Globularity: 0.0901283	Sterimol/B1: 2.84296	Sterimol/B2: 2.99031	Sterimol/B3: 4.41482
Sterimol/B4: 4.9401	Sterimol/L: 14.48

Surface and Volume Properties
Accessible surface: 478.975	Positive charged surface: 249.621	Negative charged surface: 229.354	Volume: 241.375
Hydrophobic surface: 305.114	Hydrophilic surface: 173.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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.