MMsINC Database Search


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MMsINC code: MMs02374110

Type: Neutral
Formula: C₁₆H₁₀Br₂N₂O

SMILES:

Brc1cc2-c3[nH]c4c(cc(Br)cc4)c3CC(=O)Nc2cc1

InChI:

InChI=1/C16H10Br2N2O/c17-8-1-3-13-10(5-8)11-7-15(21)19-14-4-2-9(18)6-12(14)16(11)20-13/h1-6,20H,7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4975 kcal/mol

Physical Properties
Molecular Weight: 406.077 g/mol	logS: -6.6367	SlogP: 4.85447	Reactive groups: 0

Topological Properties
Globularity: 0.0448532	Sterimol/B1: 2.59924	Sterimol/B2: 3.37433	Sterimol/B3: 4.38093
Sterimol/B4: 6.40108	Sterimol/L: 15.1481

Surface and Volume Properties
Accessible surface: 532.038	Positive charged surface: 192.649	Negative charged surface: 333.578	Volume: 291.5
Hydrophobic surface: 442.691	Hydrophilic surface: 89.347

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.