MMsINC Database Search


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MMsINC code: MMs02627774

Type: Neutral
Formula: C₁₅H₁₁BrClNO

SMILES:

Brc1cc2CCN(c2cc1)C(=O)c1ccccc1Cl

InChI:

InChI=1/C15H11BrClNO/c16-11-5-6-14-10(9-11)7-8-18(14)15(19)12-3-1-2-4-13(12)17/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.836 kcal/mol

Physical Properties
Molecular Weight: 336.616 g/mol	logS: -5.25743	SlogP: 4.30537	Reactive groups: 0

Topological Properties
Globularity: 0.0110877	Sterimol/B1: 2.42634	Sterimol/B2: 2.43751	Sterimol/B3: 2.94052
Sterimol/B4: 6.4298	Sterimol/L: 15.7629

Surface and Volume Properties
Accessible surface: 490.445	Positive charged surface: 209.245	Negative charged surface: 281.2	Volume: 264.875
Hydrophobic surface: 469.513	Hydrophilic surface: 20.932

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.