MMsINC Database Search


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MMsINC code: MMs01237640

Type: Neutral
Formula: C₁₄H₁₀BrCl₂NO₂

SMILES:

Brc1ccc(OC)cc1C(=O)Nc1cccc(Cl)c1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4742 kcal/mol

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

Topological Properties
Globularity: 0.0169948	Sterimol/B1: 2.37167	Sterimol/B2: 3.24187	Sterimol/B3: 3.27958
Sterimol/B4: 7.32566	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 525.882	Positive charged surface: 226.016	Negative charged surface: 299.866	Volume: 280.875
Hydrophobic surface: 495.616	Hydrophilic surface: 30.266

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.