MMsINC Database Search


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MMsINC code: MMs00689282

Type: Neutral
Formula: C₁₇H₁₁Cl₃N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C17H11Cl3N2O2/c1-9-14(17(23)21-11-7-5-10(18)6-8-11)16(22-24-9)15-12(19)3-2-4-13(15)20/h2-8H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2977 kcal/mol

Physical Properties
Molecular Weight: 381.646 g/mol	logS: -6.91266	SlogP: 5.86252	Reactive groups: 0

Topological Properties
Globularity: 0.158465	Sterimol/B1: 2.38324	Sterimol/B2: 4.19398	Sterimol/B3: 4.78564
Sterimol/B4: 9.84582	Sterimol/L: 13.9471

Surface and Volume Properties
Accessible surface: 566.455	Positive charged surface: 212.107	Negative charged surface: 354.348	Volume: 313.75
Hydrophobic surface: 526.545	Hydrophilic surface: 39.91

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.