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MMsINC code: MMs02364598

Type: Neutral
Formula: C₁₀H₁₀BrCl₂NO₂

SMILES:

BrCCNC(=O)COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C10H10BrCl2NO2/c11-3-4-14-10(15)6-16-9-2-1-7(12)5-8(9)13/h1-2,5H,3-4,6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9966 kcal/mol

Physical Properties
Molecular Weight: 327.005 g/mol	logS: -4.16994	SlogP: 2.8833	Reactive groups: 1

Topological Properties
Globularity: 0.0131516	Sterimol/B1: 2.37444	Sterimol/B2: 2.3766	Sterimol/B3: 2.54573
Sterimol/B4: 6.47145	Sterimol/L: 17.4189

Surface and Volume Properties
Accessible surface: 500.892	Positive charged surface: 197.492	Negative charged surface: 303.4	Volume: 241.25
Hydrophobic surface: 350.78	Hydrophilic surface: 150.112

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.