MMsINC Database Search


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MMsINC code: MMs00662014

Type: Neutral
Formula: C₁₄H₁₀BrClN₂O₂

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)C(=O)N)c(Cl)cc1

InChI:

InChI=1/C14H10BrClN2O2/c15-9-3-6-12(16)11(7-9)14(20)18-10-4-1-8(2-5-10)13(17)19/h1-7H,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9701 kcal/mol

Physical Properties
Molecular Weight: 353.603 g/mol	logS: -5.43167	SlogP: 3.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0140894	Sterimol/B1: 2.4466	Sterimol/B2: 3.4469	Sterimol/B3: 3.65445
Sterimol/B4: 6.33427	Sterimol/L: 16.2732

Surface and Volume Properties
Accessible surface: 518.704	Positive charged surface: 208.883	Negative charged surface: 309.821	Volume: 270.625
Hydrophobic surface: 387.629	Hydrophilic surface: 131.075

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.