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MMsINC code: MMs01261802

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₃

SMILES:

Brc1cc2c(ncnc2OCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H18BrN3O3/c1-25-15-5-2-13(3-6-15)8-9-21-18(24)11-26-19-16-10-14(20)4-7-17(16)22-12-23-19/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7817 kcal/mol

Physical Properties
Molecular Weight: 416.275 g/mol	logS: -5.63877	SlogP: 3.13857	Reactive groups: 0

Topological Properties
Globularity: 0.0256289	Sterimol/B1: 2.75419	Sterimol/B2: 4.67259	Sterimol/B3: 5.01662
Sterimol/B4: 6.38388	Sterimol/L: 21.2459

Surface and Volume Properties
Accessible surface: 672.642	Positive charged surface: 401.937	Negative charged surface: 265.483	Volume: 352.125
Hydrophobic surface: 535.311	Hydrophilic surface: 137.331

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.