MMsINC Database Search


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

IFLAB-ZINC03881108

MMsINC code: MMs02006165

Type: Ionized
Formula: C₇H₅BrNO₂-

SMILES:

Brc1cncc(C(=O)[O-])c1C

InChI:

InChI=1/C7H6BrNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-3H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6386 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 215.026 g/mol	logS: -1.60745	SlogP: 0.51602	Reactive groups: 0

Topological Properties
Globularity: 0.0507445	Sterimol/B1: 2.24862	Sterimol/B2: 2.26541	Sterimol/B3: 2.61922
Sterimol/B4: 6.17954	Sterimol/L: 9.41575

Surface and Volume Properties
Accessible surface: 334.211	Positive charged surface: 142.498	Negative charged surface: 191.713	Volume: 151.875
Hydrophobic surface: 234.851	Hydrophilic surface: 99.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02006164
IFLAB-ZINC03881108