MMsINC Database Search


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MMsINC code: MMs03376193

Type: Neutral
Formula: C₁₂H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)COc1cccnc1N

InChI:

InChI=1/C12H11BrN2O/c13-10-5-3-9(4-6-10)8-16-11-2-1-7-15-12(11)14/h1-7H,8H2,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0811 kcal/mol

Physical Properties
Molecular Weight: 279.137 g/mol	logS: -3.06755	SlogP: 3.2717	Reactive groups: 0

Topological Properties
Globularity: 0.0908257	Sterimol/B1: 2.46426	Sterimol/B2: 3.61525	Sterimol/B3: 3.62163
Sterimol/B4: 5.87172	Sterimol/L: 15.5487

Surface and Volume Properties
Accessible surface: 468.22	Positive charged surface: 251.853	Negative charged surface: 216.367	Volume: 230.125
Hydrophobic surface: 377.053	Hydrophilic surface: 91.167

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