MMsINC Database Search


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MMsINC code: MMs01269723

Type: Neutral
Formula: C₁₄H₁₄BrN₃O₃

SMILES:

Brc1cc2c(ncnc2OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C14H14BrN3O3/c15-10-1-2-12-11(7-10)14(17-9-16-12)21-8-13(19)18-3-5-20-6-4-18/h1-2,7,9H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8966 kcal/mol

Physical Properties
Molecular Weight: 352.188 g/mol	logS: -3.94451	SlogP: 1.6299	Reactive groups: 0

Topological Properties
Globularity: 0.0250395	Sterimol/B1: 2.86886	Sterimol/B2: 3.16395	Sterimol/B3: 4.91821
Sterimol/B4: 6.14421	Sterimol/L: 15.5945

Surface and Volume Properties
Accessible surface: 541.653	Positive charged surface: 338.333	Negative charged surface: 197.784	Volume: 281.75
Hydrophobic surface: 418.693	Hydrophilic surface: 122.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.