MMsINC Database Search


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MMsINC code: MMs00261028

Type: Neutral
Formula: C₁₂H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(on1)CCCC

InChI:

InChI=1/C12H13BrN2O/c1-2-3-4-11-14-12(15-16-11)9-5-7-10(13)8-6-9/h5-8H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6071 kcal/mol

Physical Properties
Molecular Weight: 281.153 g/mol	logS: -5.6668	SlogP: 3.84167	Reactive groups: 0

Topological Properties
Globularity: 0.0439319	Sterimol/B1: 2.2634	Sterimol/B2: 3.2951	Sterimol/B3: 4.27493
Sterimol/B4: 4.6509	Sterimol/L: 16.9171

Surface and Volume Properties
Accessible surface: 489.358	Positive charged surface: 253.59	Negative charged surface: 235.768	Volume: 236
Hydrophobic surface: 418.87	Hydrophilic surface: 70.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.