MMsINC Database Search


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

ACROSORGANICS-ZINC00157219

MMsINC code: MMs00005611

Type: Tautomer
Formula: C₇H₈BrFN+

SMILES:

Brc1cc(ccc1F)C[NH3+]

InChI:

InChI=1/C7H7BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 205.05 g/mol	logS: -2.41078	SlogP: 1.5965	Reactive groups: 0

Topological Properties
Globularity: 0.0917223	Sterimol/B1: 2.46694	Sterimol/B2: 2.51121	Sterimol/B3: 2.80368
Sterimol/B4: 6.10553	Sterimol/L: 10.1231

Surface and Volume Properties
Accessible surface: 344.53	Positive charged surface: 180.069	Negative charged surface: 164.461	Volume: 155.125
Hydrophobic surface: 264.365	Hydrophilic surface: 80.165

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

MMs00005610
ACROSORGANICS-ZINC00157219