MMsINC Database Search


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MMsINC code: MMs00048482

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O

SMILES:

Clc1cc(cnc1Oc1ccc(cc1)CC#N)C(F)(F)F

InChI:

InChI=1/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-20-13(12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1001 kcal/mol

Physical Properties
Molecular Weight: 312.678 g/mol	logS: -4.42395	SlogP: 4.92365	Reactive groups: 0

Topological Properties
Globularity: 0.0670972	Sterimol/B1: 2.46613	Sterimol/B2: 3.32453	Sterimol/B3: 4.49039
Sterimol/B4: 5.84781	Sterimol/L: 15.9806

Surface and Volume Properties
Accessible surface: 512.219	Positive charged surface: 216.228	Negative charged surface: 295.991	Volume: 251.625
Hydrophobic surface: 321.404	Hydrophilic surface: 190.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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.