MMsINC Database Search


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MMsINC code: MMs00671735

Type: Neutral
Formula: C₁₃H₈BrCl₂NO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(Cl)c(O)c(Cl)c1

InChI:

InChI=1/C13H8BrCl2NO2/c14-8-3-1-7(2-4-8)13(19)17-9-5-10(15)12(18)11(16)6-9/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2192 kcal/mol

Physical Properties
Molecular Weight: 361.022 g/mol	logS: -5.55189	SlogP: 4.7138	Reactive groups: 0

Topological Properties
Globularity: 0.0148061	Sterimol/B1: 2.61653	Sterimol/B2: 3.02192	Sterimol/B3: 3.496
Sterimol/B4: 5.73628	Sterimol/L: 16.3298

Surface and Volume Properties
Accessible surface: 510.246	Positive charged surface: 165.13	Negative charged surface: 345.116	Volume: 264.5
Hydrophobic surface: 435.464	Hydrophilic surface: 74.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.