MMsINC Database Search


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MMsINC code: MMs00530070

Type: Neutral
Formula: C₁₃H₇Cl₃F₂N₂O

SMILES:

Clc1c(NC(=O)Nc2cc(F)c(F)cc2Cl)cccc1Cl

InChI:

InChI=1/C13H7Cl3F2N2O/c14-6-2-1-3-10(12(6)16)19-13(21)20-11-5-9(18)8(17)4-7(11)15/h1-5H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9301 kcal/mol

Physical Properties
Molecular Weight: 351.567 g/mol	logS: -6.04488	SlogP: 5.569	Reactive groups: 0

Topological Properties
Globularity: 0.0370465	Sterimol/B1: 2.5115	Sterimol/B2: 2.62267	Sterimol/B3: 4.0533
Sterimol/B4: 6.18406	Sterimol/L: 15.7062

Surface and Volume Properties
Accessible surface: 509.585	Positive charged surface: 170.004	Negative charged surface: 339.581	Volume: 261.5
Hydrophobic surface: 466.573	Hydrophilic surface: 43.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.