MMsINC Database Search


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MMsINC code: MMs01821613

Type: Neutral
Formula: C₁₇H₁₂F₆N₂O₂

SMILES:

FC(F)(F)C(=O)c1n2c(-c3n(C=C2)c(cc3C(=O)C(F)(F)F)C)c(C)c1C

InChI:

InChI=1/C17H12F6N2O2/c1-7-6-10(14(26)16(18,19)20)13-11-8(2)9(3)12(15(27)17(21,22)23)25(11)5-4-24(7)13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.451 kcal/mol

Physical Properties
Molecular Weight: 390.283 g/mol	logS: -4.17453	SlogP: 5.61046	Reactive groups: 0

Topological Properties
Globularity: 0.0774824	Sterimol/B1: 2.44119	Sterimol/B2: 3.0659	Sterimol/B3: 3.65774
Sterimol/B4: 7.86727	Sterimol/L: 13.3121

Surface and Volume Properties
Accessible surface: 528.207	Positive charged surface: 170.839	Negative charged surface: 357.368	Volume: 295.625
Hydrophobic surface: 274.318	Hydrophilic surface: 253.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.