MMsINC Database Search


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MMsINC code: MMs00511426

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc2c(cccc2)c1OC

InChI:

InChI=1/C17H13BrN2O2/c1-22-16-13-5-3-2-4-11(13)6-8-14(16)17(21)20-15-9-7-12(18)10-19-15/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)=92.5503 kcal/mol

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

Topological Properties
Globularity: 0.0127962	Sterimol/B1: 2.14673	Sterimol/B2: 2.50215	Sterimol/B3: 3.29173
Sterimol/B4: 7.37375	Sterimol/L: 17.7801

Surface and Volume Properties
Accessible surface: 544.926	Positive charged surface: 288.018	Negative charged surface: 247.42	Volume: 296.625
Hydrophobic surface: 496.768	Hydrophilic surface: 48.158

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.