MMsINC Database Search


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MMsINC code: MMs01407403

Type: Neutral
Formula: C₁₃H₉Cl₂F₃N₂

SMILES:

Clc1cc(cnc1NCc1cc(Cl)ccc1)C(F)(F)F

InChI:

InChI=1/C13H9Cl2F3N2/c14-10-3-1-2-8(4-10)6-19-12-11(15)5-9(7-20-12)13(16,17)18/h1-5,7H,6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0764 kcal/mol

Physical Properties
Molecular Weight: 321.129 g/mol	logS: -4.52749	SlogP: 5.5972	Reactive groups: 0

Topological Properties
Globularity: 0.0756114	Sterimol/B1: 2.43507	Sterimol/B2: 3.55185	Sterimol/B3: 5.01894
Sterimol/B4: 5.89166	Sterimol/L: 15.1836

Surface and Volume Properties
Accessible surface: 508.545	Positive charged surface: 187.419	Negative charged surface: 321.127	Volume: 252.125
Hydrophobic surface: 379.113	Hydrophilic surface: 129.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01407404
ENAMINE-ZINC03381796