MMsINC Database Search


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MMsINC code: MMs02611558

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1cc(NC(=O)N2CC3=C(N=C4N(C=CC=C4C)C3=O)CC2)ccc1

InChI:

InChI=1/C20H17F3N4O2/c1-12-4-3-8-27-17(12)25-16-7-9-26(11-15(16)18(27)28)19(29)24-14-6-2-5-13(10-14)20(21,22)23/h2-6,8,10H,7,9,11H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8755 kcal/mol

Physical Properties
Molecular Weight: 402.376 g/mol	logS: -4.63215	SlogP: 4.2229	Reactive groups: 0

Topological Properties
Globularity: 0.0501831	Sterimol/B1: 2.37185	Sterimol/B2: 4.0794	Sterimol/B3: 5.41074
Sterimol/B4: 5.68195	Sterimol/L: 17.8245

Surface and Volume Properties
Accessible surface: 630.392	Positive charged surface: 330.068	Negative charged surface: 300.323	Volume: 341.5
Hydrophobic surface: 442.847	Hydrophilic surface: 187.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.