MMsINC Database Search


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MMsINC code: MMs03457328

Type: Neutral
Formula: C₁₆H₁₄BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)CC)cc1

InChI:

InChI=1/C16H14BrClN2O2/c1-2-15(21)20-14-8-5-11(18)9-13(14)16(22)19-12-6-3-10(17)4-7-12/h3-9H,2H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5212 kcal/mol

Physical Properties
Molecular Weight: 381.657 g/mol	logS: -5.59077	SlogP: 4.7033	Reactive groups: 0

Topological Properties
Globularity: 0.0174055	Sterimol/B1: 2.52238	Sterimol/B2: 2.56659	Sterimol/B3: 3.12162
Sterimol/B4: 10.1267	Sterimol/L: 15.8201

Surface and Volume Properties
Accessible surface: 578.859	Positive charged surface: 262.745	Negative charged surface: 316.114	Volume: 306.75
Hydrophobic surface: 497.271	Hydrophilic surface: 81.588

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.