MMsINC Database Search


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MMsINC code: MMs02886028

Type: Neutral
Formula: C₁₃H₇F₆N₃O

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(NC=C(C#N)C#N)cc1

InChI:

InChI=1/C13H7F6N3O/c14-12(15,16)11(23,13(17,18)19)9-1-3-10(4-2-9)22-7-8(5-20)6-21/h1-4,7,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.384 kcal/mol

Physical Properties
Molecular Weight: 335.207 g/mol	logS: -4.15524	SlogP: 4.49307	Reactive groups: 0

Topological Properties
Globularity: 0.0613396	Sterimol/B1: 2.59382	Sterimol/B2: 3.82662	Sterimol/B3: 3.92899
Sterimol/B4: 5.90807	Sterimol/L: 14.5729

Surface and Volume Properties
Accessible surface: 484.976	Positive charged surface: 152.455	Negative charged surface: 332.521	Volume: 247.5
Hydrophobic surface: 129.846	Hydrophilic surface: 355.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.