MMsINC Database Search


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MMsINC code: MMs02729313

Type: Neutral
Formula: C₁₄H₁₁Br₂NO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2C)cc(Br)c1O

InChI:

InChI=1/C14H11Br2NO2/c1-8-4-2-3-5-10(8)14(19)17-9-6-11(15)13(18)12(16)7-9/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4148 kcal/mol

Physical Properties
Molecular Weight: 385.055 g/mol	logS: -5.64762	SlogP: 4.47792	Reactive groups: 0

Topological Properties
Globularity: 0.0330444	Sterimol/B1: 2.73158	Sterimol/B2: 2.93058	Sterimol/B3: 4.02303
Sterimol/B4: 6.48694	Sterimol/L: 14.7357

Surface and Volume Properties
Accessible surface: 515.893	Positive charged surface: 205.51	Negative charged surface: 310.383	Volume: 276.25
Hydrophobic surface: 457.419	Hydrophilic surface: 58.474

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.