MMsINC Database Search


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MMsINC code: MMs00163134

Type: Neutral
Formula: C₁₀H₅F₃N₄

SMILES:

FC(F)(F)C(Nc1ncccc1)=C(C#N)C#N

InChI:

InChI=1/C10H5F3N4/c11-10(12,13)9(7(5-14)6-15)17-8-3-1-2-4-16-8/h1-4H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9438 kcal/mol

Physical Properties
Molecular Weight: 238.172 g/mol	logS: -2.65315	SlogP: 2.77697	Reactive groups: 0

Topological Properties
Globularity: 0.165841	Sterimol/B1: 2.24	Sterimol/B2: 2.72487	Sterimol/B3: 4.85682
Sterimol/B4: 5.92316	Sterimol/L: 12.2603

Surface and Volume Properties
Accessible surface: 403.117	Positive charged surface: 178.33	Negative charged surface: 224.786	Volume: 190.5
Hydrophobic surface: 149.167	Hydrophilic surface: 253.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.