MMsINC Database Search


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MMsINC code: MMs02659693

Type: Neutral
Formula: C₁₂H₁₀BrN₂O+

SMILES:

Brc1ccc(-[n+]2cc(ccc2)C(=O)N)cc1

InChI:

InChI=1/C12H9BrN2O/c13-10-3-5-11(6-4-10)15-7-1-2-9(8-15)12(14)16/h1-8H,(H-,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3057 kcal/mol

Physical Properties
Molecular Weight: 278.129 g/mol	logS: -3.16273	SlogP: 1.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0242803	Sterimol/B1: 2.18945	Sterimol/B2: 2.50644	Sterimol/B3: 3.0457
Sterimol/B4: 6.21256	Sterimol/L: 14.5812

Surface and Volume Properties
Accessible surface: 442.523	Positive charged surface: 217.138	Negative charged surface: 225.385	Volume: 224.125
Hydrophobic surface: 308.077	Hydrophilic surface: 134.446

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.