MMsINC Database Search


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MMsINC code: MMs00663431

Type: Neutral
Formula: C₁₄H₁₀BrClN₂O₂

SMILES:

Brc1cc(C(=O)Nc2ccccc2C(=O)N)c(Cl)cc1

InChI:

InChI=1/C14H10BrClN2O2/c15-8-5-6-11(16)10(7-8)14(20)18-12-4-2-1-3-9(12)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)=76.7533 kcal/mol

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

Topological Properties
Globularity: 0.0159604	Sterimol/B1: 2.95206	Sterimol/B2: 3.15207	Sterimol/B3: 3.54529
Sterimol/B4: 6.64202	Sterimol/L: 13.9813

Surface and Volume Properties
Accessible surface: 509.763	Positive charged surface: 208.832	Negative charged surface: 300.931	Volume: 269.125
Hydrophobic surface: 396.852	Hydrophilic surface: 112.911

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.