MMsINC Database Search


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MMsINC code: MMs03385664

Type: Neutral
Formula: C₁₃H₁₆BrN₂O+

SMILES:

BrC(C[n+]1c2c([nH]c1CCCO)cccc2)=C

InChI:

InChI=1/C13H15BrN2O/c1-10(14)9-16-12-6-3-2-5-11(12)15-13(16)7-4-8-17/h2-3,5-6,17H,1,4,7-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5254 kcal/mol

Physical Properties
Molecular Weight: 296.188 g/mol	logS: -3.19559	SlogP: 2.66417	Reactive groups: 0

Topological Properties
Globularity: 0.0994759	Sterimol/B1: 2.2136	Sterimol/B2: 2.76466	Sterimol/B3: 4.10313
Sterimol/B4: 7.50718	Sterimol/L: 13.5452

Surface and Volume Properties
Accessible surface: 475.762	Positive charged surface: 273.933	Negative charged surface: 201.83	Volume: 256.25
Hydrophobic surface: 345.245	Hydrophilic surface: 130.517

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