MMsINC Database Search


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MMsINC code: MMs03251460

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(cc1NC(=O)c1ccccc1NC(=O)C)C(F)(F)F

InChI:

InChI=1/C16H12ClF3N2O2/c1-9(23)21-13-5-3-2-4-11(13)15(24)22-14-8-10(16(18,19)20)6-7-12(14)17/h2-8H,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0971 kcal/mol

Physical Properties
Molecular Weight: 356.731 g/mol	logS: -5.35516	SlogP: 4.881	Reactive groups: 0

Topological Properties
Globularity: 0.024337	Sterimol/B1: 2.0771	Sterimol/B2: 2.56957	Sterimol/B3: 3.25514
Sterimol/B4: 9.08388	Sterimol/L: 13.9386

Surface and Volume Properties
Accessible surface: 549.375	Positive charged surface: 222.883	Negative charged surface: 326.493	Volume: 288
Hydrophobic surface: 384.389	Hydrophilic surface: 164.986

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.