MMsINC Database Search


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MMsINC code: MMs00079563

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2N2O2/c1-10-15(17(22)20-12-8-6-11(18)7-9-12)16(21-23-10)13-4-2-3-5-14(13)19/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6938 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.17837	SlogP: 5.20912	Reactive groups: 0

Topological Properties
Globularity: 0.138947	Sterimol/B1: 2.38904	Sterimol/B2: 3.77133	Sterimol/B3: 4.03512
Sterimol/B4: 9.79585	Sterimol/L: 14.2867

Surface and Volume Properties
Accessible surface: 561.414	Positive charged surface: 228.65	Negative charged surface: 332.765	Volume: 301.25
Hydrophobic surface: 512.278	Hydrophilic surface: 49.136

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.