MMsINC Database Search


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MMsINC code: MMs01697409

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)c2c(noc2C)C)cc1C(F)(F)F

InChI:

InChI=1/C13H10ClF3N2O2/c1-6-11(7(2)21-19-6)12(20)18-8-3-4-10(14)9(5-8)13(15,16)17/h3-5H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7977 kcal/mol

Physical Properties
Molecular Weight: 318.682 g/mol	logS: -4.41884	SlogP: 4.52744	Reactive groups: 0

Topological Properties
Globularity: 0.0980794	Sterimol/B1: 2.07617	Sterimol/B2: 2.51578	Sterimol/B3: 4.074
Sterimol/B4: 6.93655	Sterimol/L: 13.8865

Surface and Volume Properties
Accessible surface: 500.289	Positive charged surface: 189.569	Negative charged surface: 310.72	Volume: 251.625
Hydrophobic surface: 345.04	Hydrophilic surface: 155.249

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.