MMsINC Database Search


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MMsINC code: MMs03442814

Type: Neutral
Formula: C₁₀H₁₂BrNO₂

SMILES:

BrCCNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C10H12BrNO2/c1-14-9-4-2-8(3-5-9)10(13)12-7-6-11/h2-5H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7173 kcal/mol

Physical Properties
Molecular Weight: 258.115 g/mol	logS: -2.67492	SlogP: 1.8199	Reactive groups: 1

Topological Properties
Globularity: 0.0162924	Sterimol/B1: 2.05967	Sterimol/B2: 2.37525	Sterimol/B3: 2.37609
Sterimol/B4: 5.545	Sterimol/L: 15.6866

Surface and Volume Properties
Accessible surface: 444.633	Positive charged surface: 245.953	Negative charged surface: 198.679	Volume: 209.5
Hydrophobic surface: 295.128	Hydrophilic surface: 149.505

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: no related molecules available.