MMsINC Database Search


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MMsINC code: MMs00722046

Type: Neutral
Formula: C₁₃H₄F₇N₃

SMILES:

Fc1c(C(F)(F)F)c(F)c(F)c(-n2nnc3c2cccc3)c1F

InChI:

InChI=1/C13H4F7N3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)23-6-4-2-1-3-5(6)21-22-23/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8124 kcal/mol

Physical Properties
Molecular Weight: 335.182 g/mol	logS: -5.111	SlogP: 4.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0467061	Sterimol/B1: 2.45339	Sterimol/B2: 3.24095	Sterimol/B3: 3.27659
Sterimol/B4: 4.92062	Sterimol/L: 13.7945

Surface and Volume Properties
Accessible surface: 451.187	Positive charged surface: 129.806	Negative charged surface: 321.38	Volume: 229
Hydrophobic surface: 295.997	Hydrophilic surface: 155.19

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.