MMsINC Database Search


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MMsINC code: MMs02132960

Type: Neutral
Formula: C₁₄H₁₃F₃N₂O

SMILES:

FC(F)(F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C

InChI:

InChI=1/C14H13F3N2O/c1-8(20)19-7-6-10-9-4-2-3-5-11(9)18-12(10)13(19)14(15,16)17/h2-5,13,18H,6-7H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8608 kcal/mol

Physical Properties
Molecular Weight: 282.265 g/mol	logS: -3.14206	SlogP: 3.69127	Reactive groups: 0

Topological Properties
Globularity: 0.0911743	Sterimol/B1: 2.61508	Sterimol/B2: 2.93999	Sterimol/B3: 4.50927
Sterimol/B4: 5.97584	Sterimol/L: 13.6091

Surface and Volume Properties
Accessible surface: 447.477	Positive charged surface: 227.755	Negative charged surface: 214.449	Volume: 241.5
Hydrophobic surface: 310.645	Hydrophilic surface: 136.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.