MMsINC Database Search


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MMsINC code: MMs00185091

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C17H13BrN2O2/c1-22-15-9-12-5-3-2-4-11(12)8-14(15)17(21)20-16-7-6-13(18)10-19-16/h2-10H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5404 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -5.42664	SlogP: 4.2582	Reactive groups: 0

Topological Properties
Globularity: 0.00357231	Sterimol/B1: 2.35518	Sterimol/B2: 2.3939	Sterimol/B3: 2.4178
Sterimol/B4: 8.79572	Sterimol/L: 17.6278

Surface and Volume Properties
Accessible surface: 556.014	Positive charged surface: 296.92	Negative charged surface: 248.023	Volume: 296.25
Hydrophobic surface: 505.968	Hydrophilic surface: 50.046

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.