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ACROSORGANICS-ZINC00157219

MMsINC code: MMs00005610

Type: Neutral
Formula: C₇H₇BrFN

SMILES:

Brc1cc(ccc1F)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 204.042 g/mol	logS: -2.43517	SlogP: 2.3133	Reactive groups: 0

Topological Properties
Globularity: 0.0788279	Sterimol/B1: 2.34024	Sterimol/B2: 2.61504	Sterimol/B3: 3.05193
Sterimol/B4: 5.93943	Sterimol/L: 10.0185

Surface and Volume Properties
Accessible surface: 339.083	Positive charged surface: 160.286	Negative charged surface: 178.797	Volume: 151.375
Hydrophobic surface: 265.721	Hydrophilic surface: 73.362

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

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Ions/Tautomers related molecules

MMs00005611
ACROSORGANICS-ZINC00157219