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MMsINC code: MMs01966955

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₂

SMILES:

Brc1ccc(cc1)-c1cnc(nc1-c1ccc(OCC)cc1O)N

InChI:

InChI=1/C18H16BrN3O2/c1-2-24-13-7-8-14(16(23)9-13)17-15(10-21-18(20)22-17)11-3-5-12(19)6-4-11/h3-10,23H,2H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5609 kcal/mol

Physical Properties
Molecular Weight: 386.249 g/mol	logS: -6.53795	SlogP: 4.2596	Reactive groups: 0

Topological Properties
Globularity: 0.0913587	Sterimol/B1: 2.76448	Sterimol/B2: 4.13065	Sterimol/B3: 4.34803
Sterimol/B4: 8.42912	Sterimol/L: 15.0421

Surface and Volume Properties
Accessible surface: 590.265	Positive charged surface: 344.246	Negative charged surface: 241.299	Volume: 325
Hydrophobic surface: 414.308	Hydrophilic surface: 175.957

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.