MMsINC Database Search


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MMsINC code: MMs00624414

Type: Neutral
Formula: C₁₅H₁₃BrClNO

SMILES:

Brc1ccc(NC(=O)c2ccccc2Cl)c(C)c1C

InChI:

InChI=1/C15H13BrClNO/c1-9-10(2)14(8-7-12(9)16)18-15(19)11-5-3-4-6-13(11)17/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4907 kcal/mol

Physical Properties
Molecular Weight: 338.632 g/mol	logS: -5.50049	SlogP: 4.97164	Reactive groups: 0

Topological Properties
Globularity: 0.0196548	Sterimol/B1: 2.01222	Sterimol/B2: 2.66401	Sterimol/B3: 2.77765
Sterimol/B4: 6.78295	Sterimol/L: 15.4069

Surface and Volume Properties
Accessible surface: 506.702	Positive charged surface: 216.24	Negative charged surface: 290.463	Volume: 275
Hydrophobic surface: 486.542	Hydrophilic surface: 20.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.