MMsINC Database Search


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MMsINC code: MMs02796636

Type: Neutral
Formula: C₁₇H₁₄F₆N₄O

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N1CCN(CC1)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C17H14F6N4O/c18-16(19,20)12-3-1-11(2-4-12)14(28)26-7-9-27(10-8-26)15-24-6-5-13(25-15)17(21,22)23/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.675 kcal/mol

Physical Properties
Molecular Weight: 404.314 g/mol	logS: -5.06623	SlogP: 4.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0646811	Sterimol/B1: 2.48041	Sterimol/B2: 3.99302	Sterimol/B3: 4.56544
Sterimol/B4: 6.03828	Sterimol/L: 16.7314

Surface and Volume Properties
Accessible surface: 595.797	Positive charged surface: 284.784	Negative charged surface: 311.013	Volume: 313.125
Hydrophobic surface: 322.058	Hydrophilic surface: 273.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.