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MMsINC code: MMs03725747

Type: Neutral
Formula: C₁₄H₁₂ClF₃N₂O₂

SMILES:

Clc1cc2c(NC(OC2(C#CCN(C)C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C14H12ClF3N2O2/c1-20(2)7-3-6-13(14(16,17)18)10-8-9(15)4-5-11(10)19-12(21)22-13/h4-5,8H,7H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9377 kcal/mol

Physical Properties
Molecular Weight: 332.709 g/mol	logS: -4.4296	SlogP: 3.95611	Reactive groups: 0

Topological Properties
Globularity: 0.12977	Sterimol/B1: 2.98555	Sterimol/B2: 4.66971	Sterimol/B3: 4.78604
Sterimol/B4: 5.91845	Sterimol/L: 12.8505

Surface and Volume Properties
Accessible surface: 509.421	Positive charged surface: 258.142	Negative charged surface: 251.278	Volume: 269.875
Hydrophobic surface: 317.095	Hydrophilic surface: 192.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03725748
PUBCHEM-ZINC06426207