MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC00480666

MMsINC code: MMs02689691

Type: Neutral
Formula: C₆H₃Br₂NO₂

SMILES:

Brc1cc(cnc1Br)C(O)=O

InChI:

InChI=1/C6H3Br2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0598 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 280.903 g/mol	logS: -2.58818	SlogP: 2.3048	Reactive groups: 0

Topological Properties
Globularity: 2.61836e-07	Sterimol/B1: 2.1659	Sterimol/B2: 2.16618	Sterimol/B3: 3.05363
Sterimol/B4: 4.59038	Sterimol/L: 11.1949

Surface and Volume Properties
Accessible surface: 353.294	Positive charged surface: 118.537	Negative charged surface: 234.756	Volume: 164.875
Hydrophobic surface: 238.258	Hydrophilic surface: 115.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02689692
PUBCHEM-ZINC00480666