MMsINC Database Search


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MMsINC code: MMs01384974

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂O₂

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)COc2ccccc2C#N)cc1

InChI:

InChI=1/C16H10ClF3N2O2/c17-11-5-6-13(12(7-11)16(18,19)20)22-15(23)9-24-14-4-2-1-3-10(14)8-21/h1-7H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3725 kcal/mol

Physical Properties
Molecular Weight: 354.715 g/mol	logS: -5.57346	SlogP: 4.55948	Reactive groups: 0

Topological Properties
Globularity: 0.0201678	Sterimol/B1: 2.7397	Sterimol/B2: 2.99419	Sterimol/B3: 3.76962
Sterimol/B4: 6.11057	Sterimol/L: 17.3511

Surface and Volume Properties
Accessible surface: 563.757	Positive charged surface: 219.72	Negative charged surface: 344.037	Volume: 285.875
Hydrophobic surface: 359.391	Hydrophilic surface: 204.366

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.