MMsINC Database Search


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MMsINC code: MMs02990116

Type: Neutral
Formula: C₁₃H₉Br₂NO₂

SMILES:

Brc1cc(NC(=O)c2ccc(Br)cc2)ccc1O

InChI:

InChI=1/C13H9Br2NO2/c14-9-3-1-8(2-4-9)13(18)16-10-5-6-12(17)11(15)7-10/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2426 kcal/mol

Physical Properties
Molecular Weight: 371.028 g/mol	logS: -5.1737	SlogP: 4.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0177796	Sterimol/B1: 2.13183	Sterimol/B2: 3.41115	Sterimol/B3: 3.69492
Sterimol/B4: 5.07368	Sterimol/L: 16.3038

Surface and Volume Properties
Accessible surface: 509.169	Positive charged surface: 183.981	Negative charged surface: 325.188	Volume: 260.25
Hydrophobic surface: 429.603	Hydrophilic surface: 79.566

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.