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MMsINC code: MMs00906302

Type: Ionized
Formula: C₁₆H₁₉BrN₃O₃+

SMILES:

Brc1cc2c(NC(=O)C=C2C(=O)NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C16H18BrN3O3/c17-11-1-2-14-12(9-11)13(10-15(21)19-14)16(22)18-3-4-20-5-7-23-8-6-20/h1-2,9-10H,3-8H2,(H,18,22)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9967 kcal/mol

Physical Properties
Molecular Weight: 381.25 g/mol	logS: -3.65272	SlogP: -0.1841	Reactive groups: 0

Topological Properties
Globularity: 0.0288738	Sterimol/B1: 3.18423	Sterimol/B2: 3.201	Sterimol/B3: 4.49125
Sterimol/B4: 7.5135	Sterimol/L: 16.3472

Surface and Volume Properties
Accessible surface: 589.539	Positive charged surface: 359.721	Negative charged surface: 229.817	Volume: 319.375
Hydrophobic surface: 435.154	Hydrophilic surface: 154.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00906301
CHEMDIV-ZINC03037050