MMsINC Database Search


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MMsINC code: MMs02125532

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1cc2c3CC(=O)Nc4c(-c3[nH]c2cc1)cccc4

InChI:

InChI=1/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/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)=65.4844 kcal/mol

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

Topological Properties
Globularity: 0.0453806	Sterimol/B1: 2.46781	Sterimol/B2: 2.59939	Sterimol/B3: 3.38023
Sterimol/B4: 7.0302	Sterimol/L: 15.1029

Surface and Volume Properties
Accessible surface: 488.448	Positive charged surface: 217.663	Negative charged surface: 265.822	Volume: 263.75
Hydrophobic surface: 400.24	Hydrophilic surface: 88.208

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.