MMsINC Database Search


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MMsINC code: MMs02128365

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O

SMILES:

FC(F)(F)c1ccncc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H11F3N2O/c1-9-2-4-10(5-3-9)19-13(20)11-8-18-7-6-12(11)14(15,16)17/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0478 kcal/mol

Physical Properties
Molecular Weight: 280.249 g/mol	logS: -3.6272	SlogP: 3.97262	Reactive groups: 0

Topological Properties
Globularity: 0.0251281	Sterimol/B1: 2.62582	Sterimol/B2: 3.17497	Sterimol/B3: 3.79503
Sterimol/B4: 4.42022	Sterimol/L: 14.9701

Surface and Volume Properties
Accessible surface: 467.992	Positive charged surface: 251.907	Negative charged surface: 216.085	Volume: 238.75
Hydrophobic surface: 339.772	Hydrophilic surface: 128.22

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.