MMsINC Database Search


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MMsINC code: MMs02251722

Type: Neutral
Formula: C₁₃H₁₂BrN₂O+

SMILES:

Brc1ccc(cc1)C(=O)C[n+]1ccc(N)cc1

InChI:

InChI=1/C13H11BrN2O/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16/h1-8,15H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1537 kcal/mol

Physical Properties
Molecular Weight: 292.156 g/mol	logS: -2.90688	SlogP: 2.4681	Reactive groups: 0

Topological Properties
Globularity: 0.0692302	Sterimol/B1: 2.4548	Sterimol/B2: 3.62721	Sterimol/B3: 3.63301
Sterimol/B4: 4.94744	Sterimol/L: 16.4863

Surface and Volume Properties
Accessible surface: 480.389	Positive charged surface: 260.822	Negative charged surface: 219.567	Volume: 244.875
Hydrophobic surface: 362.567	Hydrophilic surface: 117.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.