MMsINC Database Search


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

NCID-ZINC01566365

MMsINC code: MMs02227684

Type: Ionized
Formula: C₇H₅BrNO₂-

SMILES:

Brc1cc(N)ccc1C(=O)[O-]

InChI:

InChI=1/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 215.026 g/mol	logS: -2.426	SlogP: 0.3948	Reactive groups: 0

Topological Properties
Globularity: 0.0214591	Sterimol/B1: 2.46939	Sterimol/B2: 2.68783	Sterimol/B3: 2.6976
Sterimol/B4: 6.2258	Sterimol/L: 10.086

Surface and Volume Properties
Accessible surface: 333.22	Positive charged surface: 128.071	Negative charged surface: 205.149	Volume: 155.75
Hydrophobic surface: 191.731	Hydrophilic surface: 141.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02227683
NCID-ZINC01566365