MMsINC Database Search


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MMsINC code: MMs00724528

Type: Neutral
Formula: C₁₅H₉BrClNO₂

SMILES:

Brc1cc2c(N(Cc3ccccc3Cl)C(=O)C2=O)cc1

InChI:

InChI=1/C15H9BrClNO2/c16-10-5-6-13-11(7-10)14(19)15(20)18(13)8-9-3-1-2-4-12(9)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2219 kcal/mol

Physical Properties
Molecular Weight: 350.599 g/mol	logS: -5.52731	SlogP: 4.0984	Reactive groups: 0

Topological Properties
Globularity: 0.133204	Sterimol/B1: 2.54739	Sterimol/B2: 2.92084	Sterimol/B3: 4.13166
Sterimol/B4: 6.76855	Sterimol/L: 13.5832

Surface and Volume Properties
Accessible surface: 482.362	Positive charged surface: 185.686	Negative charged surface: 296.676	Volume: 267.5
Hydrophobic surface: 397.534	Hydrophilic surface: 84.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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.