MMsINC Database Search


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MMsINC code: MMs01385434

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₃

SMILES:

Brc1cc(cc(OCC)c1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C15H15BrN2O3/c1-3-21-13-8-10(7-12(16)14(13)20-2)15(19)18-11-5-4-6-17-9-11/h4-9H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4161 kcal/mol

Physical Properties
Molecular Weight: 351.2 g/mol	logS: -3.61509	SlogP: 3.5037	Reactive groups: 0

Topological Properties
Globularity: 0.0238554	Sterimol/B1: 2.53619	Sterimol/B2: 2.60903	Sterimol/B3: 3.21029
Sterimol/B4: 9.26087	Sterimol/L: 15.7713

Surface and Volume Properties
Accessible surface: 558.453	Positive charged surface: 352.867	Negative charged surface: 205.586	Volume: 291.5
Hydrophobic surface: 470.086	Hydrophilic surface: 88.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.