MMsINC Database Search


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MMsINC code: MMs00606530

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1c(cc(OCC(=O)Nc2nc(ccc2)C)cc1C)C

InChI:

InChI=1/C16H17BrN2O2/c1-10-7-13(8-11(2)16(10)17)21-9-15(20)19-14-6-4-5-12(3)18-14/h4-8H,9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0492 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.20953	SlogP: 3.78686	Reactive groups: 0

Topological Properties
Globularity: 0.00840651	Sterimol/B1: 2.31342	Sterimol/B2: 2.49338	Sterimol/B3: 2.51402
Sterimol/B4: 6.94602	Sterimol/L: 17.8245

Surface and Volume Properties
Accessible surface: 578.116	Positive charged surface: 323.838	Negative charged surface: 254.278	Volume: 297.5
Hydrophobic surface: 508.14	Hydrophilic surface: 69.976

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.