MMsINC Database Search


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MMsINC code: MMs02879399

Type: Neutral
Formula: C₉H₉Br₂NO₂

SMILES:

BrC(C(Br)C(O)=O)c1ccccc1N

InChI:

InChI=1/C9H9Br2NO2/c10-7(8(11)9(13)14)5-3-1-2-4-6(5)12/h1-4,7-8H,12H2,(H,13,14)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9782 kcal/mol

Physical Properties
Molecular Weight: 322.984 g/mol	logS: -3.26222	SlogP: 3.0683	Reactive groups: 1

Topological Properties
Globularity: 0.087065	Sterimol/B1: 2.45955	Sterimol/B2: 3.67469	Sterimol/B3: 4.07277
Sterimol/B4: 5.86165	Sterimol/L: 12.1066

Surface and Volume Properties
Accessible surface: 407.535	Positive charged surface: 159.838	Negative charged surface: 247.698	Volume: 211.75
Hydrophobic surface: 157.189	Hydrophilic surface: 250.346

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02879400
PUBCHEM-ZINC02168003