MMsINC Database Search


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MMsINC code: MMs00501419

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N1CCN(CC1)CC#N

InChI:

InChI=1/C14H14F3N3O/c15-14(16,17)12-3-1-11(2-4-12)13(21)20-9-7-19(6-5-18)8-10-20/h1-4H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7332 kcal/mol

Physical Properties
Molecular Weight: 297.28 g/mol	logS: -2.90567	SlogP: 2.29828	Reactive groups: 0

Topological Properties
Globularity: 0.0745776	Sterimol/B1: 2.32018	Sterimol/B2: 3.68164	Sterimol/B3: 4.2461
Sterimol/B4: 4.67157	Sterimol/L: 16.3005

Surface and Volume Properties
Accessible surface: 498.881	Positive charged surface: 267.787	Negative charged surface: 231.094	Volume: 257.875
Hydrophobic surface: 274.537	Hydrophilic surface: 224.344

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.