MMsINC Database Search


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MMsINC code: MMs00916811

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C15H15BrN2O2/c1-2-9-20-13-6-3-11(4-7-13)15(19)18-14-8-5-12(16)10-17-14/h3-8,10H,2,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7889 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.07774	SlogP: 3.8852	Reactive groups: 0

Topological Properties
Globularity: 0.00662041	Sterimol/B1: 2.41451	Sterimol/B2: 2.41889	Sterimol/B3: 2.73039
Sterimol/B4: 5.92892	Sterimol/L: 19.8925

Surface and Volume Properties
Accessible surface: 559.289	Positive charged surface: 304.554	Negative charged surface: 254.736	Volume: 282
Hydrophobic surface: 475.795	Hydrophilic surface: 83.494

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.