MMsINC Database Search


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MMsINC code: MMs02697923

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8723 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.51657	SlogP: 4.19202	Reactive groups: 0

Topological Properties
Globularity: 0.0203085	Sterimol/B1: 2.08705	Sterimol/B2: 3.21755	Sterimol/B3: 3.4084
Sterimol/B4: 6.49965	Sterimol/L: 18.7791

Surface and Volume Properties
Accessible surface: 572.181	Positive charged surface: 303.665	Negative charged surface: 268.515	Volume: 299.25
Hydrophobic surface: 471.144	Hydrophilic surface: 101.037

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.