MMsINC Database Search


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MMsINC code: MMs03781676

Type: Neutral
Formula: C₁₃H₁₆BrN₂O+

SMILES:

Brc1[n+](C)c(n(C)c1C(O)c1ccccc1)C

InChI:

InChI=1/C13H16BrN2O/c1-9-15(2)11(13(14)16(9)3)12(17)10-7-5-4-6-8-10/h4-8,12,17H,1-3H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3907 kcal/mol

Physical Properties
Molecular Weight: 296.188 g/mol	logS: -2.83851	SlogP: 2.81612	Reactive groups: 0

Topological Properties
Globularity: 0.164955	Sterimol/B1: 2.59648	Sterimol/B2: 3.59718	Sterimol/B3: 5.22891
Sterimol/B4: 5.74844	Sterimol/L: 12.3326

Surface and Volume Properties
Accessible surface: 459.972	Positive charged surface: 281.704	Negative charged surface: 178.268	Volume: 253.25
Hydrophobic surface: 377.006	Hydrophilic surface: 82.966

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

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.