MMsINC Database Search


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MMsINC code: MMs02380298

Type: Neutral
Formula: C₁₀H₈BrNO

SMILES:

BrC1=Cc2c(N(C)C1=O)cccc2

InChI:

InChI=1/C10H8BrNO/c1-12-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1636 kcal/mol

Physical Properties
Molecular Weight: 238.084 g/mol	logS: -3.26828	SlogP: 2.5077	Reactive groups: 0

Topological Properties
Globularity: 0.016967	Sterimol/B1: 2.12205	Sterimol/B2: 2.16459	Sterimol/B3: 2.51304
Sterimol/B4: 7.29534	Sterimol/L: 10.5482

Surface and Volume Properties
Accessible surface: 372.41	Positive charged surface: 180.689	Negative charged surface: 191.721	Volume: 185.25
Hydrophobic surface: 338.018	Hydrophilic surface: 34.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.