MMsINC Database Search


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MMsINC code: MMs02750974

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C15H15BrN2O2/c1-3-20-13-8-7-11(9-12(13)16)15(19)18-14-6-4-5-10(2)17-14/h4-9H,3H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.548 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.18936	SlogP: 3.80352	Reactive groups: 0

Topological Properties
Globularity: 0.00693911	Sterimol/B1: 2.40935	Sterimol/B2: 2.43548	Sterimol/B3: 4.08343
Sterimol/B4: 5.603	Sterimol/L: 17.3877

Surface and Volume Properties
Accessible surface: 552.203	Positive charged surface: 300.831	Negative charged surface: 251.373	Volume: 281.5
Hydrophobic surface: 476.792	Hydrophilic surface: 75.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.