MMsINC Database Search


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MMsINC code: MMs00722351

Type: Neutral
Formula: C₁₉H₁₄ClF₃N₂O₂

SMILES:

Clc1ccccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C(F)(F)F

InChI:

InChI=1/C19H14ClF3N2O2/c20-15-7-3-1-5-12(15)9-24-17(26)11-25-10-14(18(27)19(21,22)23)13-6-2-4-8-16(13)25/h1-8,10H,9,11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3563 kcal/mol

Physical Properties
Molecular Weight: 394.78 g/mol	logS: -5.63145	SlogP: 5.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0344266	Sterimol/B1: 2.99693	Sterimol/B2: 3.37515	Sterimol/B3: 3.96137
Sterimol/B4: 7.19616	Sterimol/L: 17.0249

Surface and Volume Properties
Accessible surface: 612.983	Positive charged surface: 258.374	Negative charged surface: 348.772	Volume: 329.75
Hydrophobic surface: 427.297	Hydrophilic surface: 185.686

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.