MMsINC Database Search


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MMsINC code: MMs00156986

Type: Neutral
Formula: C₁₄H₁₀BrCl₂NO₂

SMILES:

Brc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1

InChI:

InChI=1/C14H10BrCl2NO2/c1-20-13-11(6-9(16)7-12(13)17)14(19)18-10-4-2-8(15)3-5-10/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6374 kcal/mol

Physical Properties
Molecular Weight: 375.049 g/mol	logS: -5.96422	SlogP: 5.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0217931	Sterimol/B1: 2.43904	Sterimol/B2: 2.80117	Sterimol/B3: 2.94627
Sterimol/B4: 8.46227	Sterimol/L: 15.9965

Surface and Volume Properties
Accessible surface: 530.342	Positive charged surface: 199.947	Negative charged surface: 330.395	Volume: 283
Hydrophobic surface: 495.013	Hydrophilic surface: 35.329

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.