MMsINC Database Search


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MMsINC code: MMs03801680

Type: Neutral
Formula: C₁₆H₉F₃N₄

SMILES:

FC(F)(F)c1ccccc1\C=C(/n1nnc2c1cccc2)\C#N

InChI:

InChI=1/C16H9F3N4/c17-16(18,19)13-6-2-1-5-11(13)9-12(10-20)23-15-8-4-3-7-14(15)21-22-23/h1-9H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1934 kcal/mol

Physical Properties
Molecular Weight: 314.27 g/mol	logS: -4.82386	SlogP: 4.28328	Reactive groups: 0

Topological Properties
Globularity: 0.0787857	Sterimol/B1: 2.15356	Sterimol/B2: 2.48111	Sterimol/B3: 4.63065
Sterimol/B4: 7.59438	Sterimol/L: 13.4192

Surface and Volume Properties
Accessible surface: 483.147	Positive charged surface: 191.044	Negative charged surface: 292.103	Volume: 263.5
Hydrophobic surface: 293.551	Hydrophilic surface: 189.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.