MMsINC Database Search


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MMsINC code: MMs03739520

Type: Neutral
Formula: C₁₆H₁₄F₃N₃

SMILES:

FC(F)(F)c1ccccc1-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H14F3N3/c1-3-10-9(2)22-15(21)12(8-20)14(10)11-6-4-5-7-13(11)16(17,18)19/h4-7H,3H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9195 kcal/mol

Physical Properties
Molecular Weight: 305.303 g/mol	logS: -4.98182	SlogP: 4.40357	Reactive groups: 0

Topological Properties
Globularity: 0.279576	Sterimol/B1: 2.4821	Sterimol/B2: 3.0653	Sterimol/B3: 5.48606
Sterimol/B4: 8.41152	Sterimol/L: 12.3745

Surface and Volume Properties
Accessible surface: 478.794	Positive charged surface: 251.409	Negative charged surface: 227.104	Volume: 269.5
Hydrophobic surface: 256.773	Hydrophilic surface: 222.021

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.