MMsINC Database Search


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MMsINC code: MMs02767469

Type: Neutral
Formula: C₁₉H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2C(F)(F)F)cc1

InChI:

InChI=1/C19H12ClF3N2O2/c20-13-3-6-15(7-4-13)27-17-8-5-14(10-16(17)19(21,22)23)25-18(26)12-2-1-9-24-11-12/h1-11H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.599 kcal/mol

Physical Properties
Molecular Weight: 392.764 g/mol	logS: -5.67028	SlogP: 6.1099	Reactive groups: 0

Topological Properties
Globularity: 0.0456042	Sterimol/B1: 3.13917	Sterimol/B2: 3.90713	Sterimol/B3: 4.25234
Sterimol/B4: 7.71307	Sterimol/L: 18.2316

Surface and Volume Properties
Accessible surface: 604.688	Positive charged surface: 272.783	Negative charged surface: 331.905	Volume: 321
Hydrophobic surface: 453.444	Hydrophilic surface: 151.244

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.