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MMsINC code: MMs03076714

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1216 kcal/mol

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

Topological Properties
Globularity: 0.0830188	Sterimol/B1: 3.30086	Sterimol/B2: 3.93889	Sterimol/B3: 4.66072
Sterimol/B4: 6.15073	Sterimol/L: 13.1562

Surface and Volume Properties
Accessible surface: 503.379	Positive charged surface: 248.494	Negative charged surface: 254.885	Volume: 269.25
Hydrophobic surface: 307.524	Hydrophilic surface: 195.855

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

MMs03076715
PUBCHEM-ZINC03802317