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ASINEX-ZINC00263810

MMsINC code: MMs00102447

Type: Neutral
Formula: C₉H₁₂BrNO

SMILES:

Brc1cc(CNC)c(OC)cc1

InChI:

InChI=1/C9H12BrNO/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5,11H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.777 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 230.105 g/mol	logS: -2.26615	SlogP: 2.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0730368	Sterimol/B1: 2.42083	Sterimol/B2: 3.15822	Sterimol/B3: 4.93761
Sterimol/B4: 6.39738	Sterimol/L: 10.7486

Surface and Volume Properties
Accessible surface: 407.926	Positive charged surface: 269.131	Negative charged surface: 138.794	Volume: 192.125
Hydrophobic surface: 379.187	Hydrophilic surface: 28.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00102448
ASINEX-ZINC00263810