MMsINC Database Search


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MMsINC code: MMs00487348

Type: Neutral
Formula: C₁₃H₁₀BrClN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C13H10BrClN2O2/c14-9-1-6-12(16-7-9)17-13(18)8-19-11-4-2-10(15)3-5-11/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7937 kcal/mol

Physical Properties
Molecular Weight: 341.592 g/mol	logS: -4.30949	SlogP: 3.515	Reactive groups: 0

Topological Properties
Globularity: 0.00349642	Sterimol/B1: 2.32293	Sterimol/B2: 2.43776	Sterimol/B3: 2.55609
Sterimol/B4: 5.23543	Sterimol/L: 18.9077

Surface and Volume Properties
Accessible surface: 523.306	Positive charged surface: 231.634	Negative charged surface: 291.672	Volume: 262.25
Hydrophobic surface: 455.008	Hydrophilic surface: 68.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.