MMsINC Database Search


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MMsINC code: MMs00188743

Type: Neutral
Formula: C₁₇H₁₀F₆N₄O₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)C(F)(F)F)cc2

InChI:

InChI=1/C17H10F6N4O2/c18-16(19,20)14(28)24-9-3-1-8(2-4-9)13-26-11-6-5-10(7-12(11)27-13)25-15(29)17(21,22)23/h1-7H,(H,24,28)(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.559 kcal/mol

Physical Properties
Molecular Weight: 416.281 g/mol	logS: -7.0604	SlogP: 5.0713	Reactive groups: 0

Topological Properties
Globularity: 0.00925354	Sterimol/B1: 2.42733	Sterimol/B2: 2.70442	Sterimol/B3: 2.88199
Sterimol/B4: 5.35367	Sterimol/L: 20.3492

Surface and Volume Properties
Accessible surface: 603.793	Positive charged surface: 220.977	Negative charged surface: 382.816	Volume: 307.75
Hydrophobic surface: 256.635	Hydrophilic surface: 347.158

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.