MMsINC Database Search


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MMsINC code: MMs00671825

Type: Neutral
Formula: C₁₈H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(cc1NC(=O)c1c(noc1C)-c1ccccc1)C(F)(F)F

InChI:

InChI=1/C18H12ClF3N2O2/c1-10-15(16(24-26-10)11-5-3-2-4-6-11)17(25)23-14-9-12(18(20,21)22)7-8-13(14)19/h2-9H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.578 kcal/mol

Physical Properties
Molecular Weight: 380.753 g/mol	logS: -6.50063	SlogP: 5.88602	Reactive groups: 0

Topological Properties
Globularity: 0.125389	Sterimol/B1: 2.26133	Sterimol/B2: 3.45953	Sterimol/B3: 5.33878
Sterimol/B4: 9.84974	Sterimol/L: 13.8083

Surface and Volume Properties
Accessible surface: 571.882	Positive charged surface: 206.582	Negative charged surface: 365.3	Volume: 311.625
Hydrophobic surface: 415.823	Hydrophilic surface: 156.059

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.