MMsINC Database Search


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MMsINC code: MMs01337423

Type: Neutral
Formula: C₁₆H₁₄BrN₃O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C16H14BrN3O4/c1-10(21)19-13-2-4-14(5-3-13)20-15(22)9-24-16(23)11-6-12(17)8-18-7-11/h2-8H,9H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6175 kcal/mol

Physical Properties
Molecular Weight: 392.209 g/mol	logS: -3.80474	SlogP: 2.598	Reactive groups: 0

Topological Properties
Globularity: 0.0182023	Sterimol/B1: 2.62271	Sterimol/B2: 3.04547	Sterimol/B3: 3.79423
Sterimol/B4: 5.39664	Sterimol/L: 21.542

Surface and Volume Properties
Accessible surface: 617.051	Positive charged surface: 344.264	Negative charged surface: 272.787	Volume: 313.5
Hydrophobic surface: 463.342	Hydrophilic surface: 153.709

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.