MMsINC Database Search


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MMsINC code: MMs01520495

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H15BrN2O/c18-13-6-8-14(9-7-13)20-17(21)10-5-12-11-19-16-4-2-1-3-15(12)16/h1-4,6-9,11,19H,5,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1671 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -4.67855	SlogP: 4.50167	Reactive groups: 0

Topological Properties
Globularity: 0.0509836	Sterimol/B1: 2.55398	Sterimol/B2: 3.1832	Sterimol/B3: 3.65718
Sterimol/B4: 6.58942	Sterimol/L: 18.3713

Surface and Volume Properties
Accessible surface: 567.533	Positive charged surface: 281.334	Negative charged surface: 281.48	Volume: 294
Hydrophobic surface: 478.386	Hydrophilic surface: 89.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.