MMsINC Database Search


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MMsINC code: MMs02718892

Type: Neutral
Formula: C₁₃H₈Br₂ClNO

SMILES:

Brc1cc(Br)ccc1C(=O)Nc1ccccc1Cl

InChI:

InChI=1/C13H8Br2ClNO/c14-8-5-6-9(10(15)7-8)13(18)17-12-4-2-1-3-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9596 kcal/mol

Physical Properties
Molecular Weight: 389.474 g/mol	logS: -6.26994	SlogP: 5.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0117948	Sterimol/B1: 2.097	Sterimol/B2: 3.23879	Sterimol/B3: 3.91268
Sterimol/B4: 6.15853	Sterimol/L: 15.7107

Surface and Volume Properties
Accessible surface: 502.212	Positive charged surface: 152.604	Negative charged surface: 349.608	Volume: 267
Hydrophobic surface: 484.913	Hydrophilic surface: 17.299

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: no related molecules available.