MMsINC Database Search


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MMsINC code: MMs01003810

Type: Neutral
Formula: C₂₀H₁₄F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)-c1nc2CC(CC(=O)c2cn1)c1ccccc1

InChI:

InChI=1/C20H14F3N3O/c21-20(22,23)14-6-7-16(24-10-14)19-25-11-15-17(26-19)8-13(9-18(15)27)12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7467 kcal/mol

Physical Properties
Molecular Weight: 369.346 g/mol	logS: -4.96816	SlogP: 4.78157	Reactive groups: 0

Topological Properties
Globularity: 0.0395161	Sterimol/B1: 2.48569	Sterimol/B2: 3.57217	Sterimol/B3: 3.92096
Sterimol/B4: 7.58528	Sterimol/L: 18.0725

Surface and Volume Properties
Accessible surface: 594.29	Positive charged surface: 312.793	Negative charged surface: 281.497	Volume: 319.75
Hydrophobic surface: 408.699	Hydrophilic surface: 185.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.