MMsINC Database Search


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MMsINC code: MMs02273050

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1cc2-c3[nH]c4c(c3CC(=O)Nc2cc1)cccc4

InChI:

InChI=1/C16H11BrN2O/c17-9-5-6-14-12(7-9)16-11(8-15(20)18-14)10-3-1-2-4-13(10)19-16/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.647 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -5.54631	SlogP: 4.09197	Reactive groups: 0

Topological Properties
Globularity: 0.0457189	Sterimol/B1: 2.91303	Sterimol/B2: 3.06602	Sterimol/B3: 5.0238
Sterimol/B4: 5.81894	Sterimol/L: 13.7429

Surface and Volume Properties
Accessible surface: 487.932	Positive charged surface: 218.728	Negative charged surface: 263.64	Volume: 264.875
Hydrophobic surface: 398.705	Hydrophilic surface: 89.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.