MMsINC Database Search


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MMsINC code: MMs03739480

Type: Neutral
Formula: C₁₆H₁₄F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H14F3N3/c1-3-12-9(2)22-15(21)13(8-20)14(12)10-4-6-11(7-5-10)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)=72.3638 kcal/mol

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

Topological Properties
Globularity: 0.111756	Sterimol/B1: 2.19712	Sterimol/B2: 2.48864	Sterimol/B3: 4.75399
Sterimol/B4: 8.38908	Sterimol/L: 13.347

Surface and Volume Properties
Accessible surface: 507.199	Positive charged surface: 251.254	Negative charged surface: 254.564	Volume: 272.75
Hydrophobic surface: 246.746	Hydrophilic surface: 260.453

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.