MMsINC Database Search


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MMsINC code: MMs03802735

Type: Neutral
Formula: C₁₅H₁₄Br₂N₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(Br)c(OCC)cc1

InChI:

InChI=1/C15H14Br2N2O2/c1-3-21-13-6-4-10(8-12(13)17)15(20)19-14-7-5-11(16)9(2)18-14/h4-8H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9115 kcal/mol

Physical Properties
Molecular Weight: 414.097 g/mol	logS: -5.27975	SlogP: 4.56602	Reactive groups: 0

Topological Properties
Globularity: 0.00685449	Sterimol/B1: 2.41132	Sterimol/B2: 2.42721	Sterimol/B3: 4.06608
Sterimol/B4: 5.60959	Sterimol/L: 18.8649

Surface and Volume Properties
Accessible surface: 581.82	Positive charged surface: 269.411	Negative charged surface: 312.409	Volume: 308.5
Hydrophobic surface: 508.042	Hydrophilic surface: 73.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.