MMsINC Database Search


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MMsINC code: MMs00609776

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C16H17BrN2O2/c1-10(2)21-13-6-4-5-12(9-13)16(20)19-15-8-7-14(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)=77.7869 kcal/mol

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

Topological Properties
Globularity: 0.0228265	Sterimol/B1: 2.02409	Sterimol/B2: 3.29884	Sterimol/B3: 3.32131
Sterimol/B4: 7.31571	Sterimol/L: 18.4035

Surface and Volume Properties
Accessible surface: 570.062	Positive charged surface: 305.4	Negative charged surface: 264.661	Volume: 299
Hydrophobic surface: 470.838	Hydrophilic surface: 99.224

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.