MMsINC Database Search


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MMsINC code: MMs03301998

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC(=O)c2ccccc2NC(=O)C)cc1C

InChI:

InChI=1/C16H15BrN2O2/c1-10-9-12(7-8-14(10)17)19-16(21)13-5-3-4-6-15(13)18-11(2)20/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8431 kcal/mol

Physical Properties
Molecular Weight: 347.212 g/mol	logS: -4.81518	SlogP: 3.96822	Reactive groups: 0

Topological Properties
Globularity: 0.0428193	Sterimol/B1: 2.52381	Sterimol/B2: 3.59215	Sterimol/B3: 4.07911
Sterimol/B4: 7.38828	Sterimol/L: 15.3702

Surface and Volume Properties
Accessible surface: 543.958	Positive charged surface: 273.607	Negative charged surface: 270.352	Volume: 288.625
Hydrophobic surface: 475.708	Hydrophilic surface: 68.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.