MMsINC Database Search


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MMsINC code: MMs00000679

Type: Neutral
Formula: C₁₁H₁₀BrNO

SMILES:

Brc1c2c(nc(cc2)C)c(OC)cc1

InChI:

InChI=1/C11H10BrNO/c1-7-3-4-8-9(12)5-6-10(14-2)11(8)13-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3084 kcal/mol

Physical Properties
Molecular Weight: 252.111 g/mol	logS: -3.42758	SlogP: 3.31432	Reactive groups: 0

Topological Properties
Globularity: 0.0195807	Sterimol/B1: 2.37507	Sterimol/B2: 2.51195	Sterimol/B3: 2.74705
Sterimol/B4: 8.08567	Sterimol/L: 10.7476

Surface and Volume Properties
Accessible surface: 413.914	Positive charged surface: 226.773	Negative charged surface: 181.549	Volume: 204
Hydrophobic surface: 390.17	Hydrophilic surface: 23.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.