MMsINC Database Search


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MMsINC code: MMs02167065

Type: Neutral
Formula: C₁₅H₁₄F₆N₄O₂

SMILES:

FC(F)(F)c1cccnc1NCCNC(=O)Nc1cc(oc1C(F)(F)F)C

InChI:

InChI=1/C15H14F6N4O2/c1-8-7-10(11(27-8)15(19,20)21)25-13(26)24-6-5-23-12-9(14(16,17)18)3-2-4-22-12/h2-4,7H,5-6H2,1H3,(H,22,23)(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5805 kcal/mol

Physical Properties
Molecular Weight: 396.291 g/mol	logS: -4.25017	SlogP: 4.87722	Reactive groups: 0

Topological Properties
Globularity: 0.0102255	Sterimol/B1: 2.27667	Sterimol/B2: 2.63804	Sterimol/B3: 2.81496
Sterimol/B4: 6.94352	Sterimol/L: 18.4324

Surface and Volume Properties
Accessible surface: 611.914	Positive charged surface: 290.773	Negative charged surface: 321.141	Volume: 304.375
Hydrophobic surface: 329.308	Hydrophilic surface: 282.606

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.