MMsINC Database Search


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MMsINC code: MMs02204186

Type: Neutral
Formula: C₁₄H₁₃BrNO+

SMILES:

Brc1cc(\C=C\c2[n+](cccc2)C)c(O)cc1

InChI:

InChI=1/C14H12BrNO/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0599 kcal/mol

Physical Properties
Molecular Weight: 291.168 g/mol	logS: -3.125	SlogP: 3.5088	Reactive groups: 0

Topological Properties
Globularity: 0.0105663	Sterimol/B1: 2.10254	Sterimol/B2: 2.67539	Sterimol/B3: 3.25766
Sterimol/B4: 6.56076	Sterimol/L: 14.1464

Surface and Volume Properties
Accessible surface: 476.965	Positive charged surface: 251.737	Negative charged surface: 225.228	Volume: 248.5
Hydrophobic surface: 388.746	Hydrophilic surface: 88.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.