MMsINC Database Search


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MMsINC code: MMs02212224

Type: Neutral
Formula: C₁₆H₁₂BrN₃O₃

SMILES:

Brc1cc\2c(N(CC(=O)Nc3ccccc3)C(=O)/C/2=N\O)cc1

InChI:

InChI=1/C16H12BrN3O3/c17-10-6-7-13-12(8-10)15(19-23)16(22)20(13)9-14(21)18-11-4-2-1-3-5-11/h1-8,23H,9H2,(H,18,21)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.935 kcal/mol

Physical Properties
Molecular Weight: 374.194 g/mol	logS: -4.83677	SlogP: 2.6127	Reactive groups: 0

Topological Properties
Globularity: 0.105385	Sterimol/B1: 2.8905	Sterimol/B2: 4.15681	Sterimol/B3: 5.45748
Sterimol/B4: 5.47709	Sterimol/L: 15.5109

Surface and Volume Properties
Accessible surface: 568.144	Positive charged surface: 267.464	Negative charged surface: 300.68	Volume: 295.25
Hydrophobic surface: 401.378	Hydrophilic surface: 166.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.