MMsINC Database Search


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MMsINC code: MMs02712866

Type: Neutral
Formula: C₁₃H₉ClF₃N₃O

SMILES:

Clc1ccc(nc1)NC(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C13H9ClF3N3O/c14-8-5-6-11(18-7-8)20-12(21)19-10-4-2-1-3-9(10)13(15,16)17/h1-7H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0815 kcal/mol

Physical Properties
Molecular Weight: 315.682 g/mol	logS: -4.09601	SlogP: 4.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0205475	Sterimol/B1: 2.56969	Sterimol/B2: 2.97078	Sterimol/B3: 3.12623
Sterimol/B4: 5.82154	Sterimol/L: 15.5205

Surface and Volume Properties
Accessible surface: 493.716	Positive charged surface: 212.539	Negative charged surface: 281.178	Volume: 247.125
Hydrophobic surface: 339.048	Hydrophilic surface: 154.668

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.