MMsINC Database Search


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MMsINC code: MMs01284194

Type: Neutral
Formula: C₂₀H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)c3ncccc3)ccc2)ccc1

InChI:

InChI=1/C20H14F3N3O2/c21-20(22,23)14-6-4-8-16(12-14)25-18(27)13-5-3-7-15(11-13)26-19(28)17-9-1-2-10-24-17/h1-12H,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.893 kcal/mol

Physical Properties
Molecular Weight: 385.345 g/mol	logS: -5.27619	SlogP: 4.9165	Reactive groups: 0

Topological Properties
Globularity: 0.0280513	Sterimol/B1: 2.32282	Sterimol/B2: 2.77936	Sterimol/B3: 4.61486
Sterimol/B4: 8.74558	Sterimol/L: 18.2702

Surface and Volume Properties
Accessible surface: 626.993	Positive charged surface: 304.829	Negative charged surface: 322.164	Volume: 329.625
Hydrophobic surface: 429.768	Hydrophilic surface: 197.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.