MMsINC Database Search


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MMsINC code: MMs02130759

Type: Neutral
Formula: C₁₂H₅F₆N₃

SMILES:

FC(F)(F)c1cc(cc(NC=C(C#N)C#N)c1)C(F)(F)F

InChI:

InChI=1/C12H5F6N3/c13-11(14,15)8-1-9(12(16,17)18)3-10(2-8)21-6-7(4-19)5-20/h1-3,6,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4835 kcal/mol

Physical Properties
Molecular Weight: 305.181 g/mol	logS: -4.33134	SlogP: 4.69017	Reactive groups: 0

Topological Properties
Globularity: 0.0238956	Sterimol/B1: 2.81415	Sterimol/B2: 2.81557	Sterimol/B3: 4.66491
Sterimol/B4: 5.03249	Sterimol/L: 13.4454

Surface and Volume Properties
Accessible surface: 472.346	Positive charged surface: 115.731	Negative charged surface: 356.615	Volume: 226.5
Hydrophobic surface: 103.381	Hydrophilic surface: 368.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.