MMsINC Database Search


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MMsINC code: MMs01646534

Type: Neutral
Formula: C₁₆H₁₈BrN₃O₃

SMILES:

Brc1cc2c(ncnc2OCC(=O)N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C16H18BrN3O3/c1-10-6-20(7-11(2)23-10)15(21)8-22-16-13-5-12(17)3-4-14(13)18-9-19-16/h3-5,9-11H,6-8H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8411 kcal/mol

Physical Properties
Molecular Weight: 380.242 g/mol	logS: -4.59893	SlogP: 2.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0442283	Sterimol/B1: 2.20481	Sterimol/B2: 4.04421	Sterimol/B3: 4.92375
Sterimol/B4: 6.894	Sterimol/L: 15.6679

Surface and Volume Properties
Accessible surface: 587.971	Positive charged surface: 353.027	Negative charged surface: 229.56	Volume: 313
Hydrophobic surface: 430.115	Hydrophilic surface: 157.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.