MMsINC Database Search


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MMsINC code: MMs00692324

Type: Neutral
Formula: C₁₅H₁₂BrCl₂NO₃

SMILES:

Brc1cc(NC(=O)c2cc(Cl)c(Cl)cc2)cc(OC)c1OC

InChI:

InChI=1/C15H12BrCl2NO3/c1-21-13-7-9(6-10(16)14(13)22-2)19-15(20)8-3-4-11(17)12(18)5-8/h3-7H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4511 kcal/mol

Physical Properties
Molecular Weight: 405.075 g/mol	logS: -6.0146	SlogP: 5.0254	Reactive groups: 0

Topological Properties
Globularity: 0.0276076	Sterimol/B1: 2.1879	Sterimol/B2: 2.2744	Sterimol/B3: 4.00204
Sterimol/B4: 8.63868	Sterimol/L: 17.4739

Surface and Volume Properties
Accessible surface: 576.977	Positive charged surface: 271.225	Negative charged surface: 305.751	Volume: 305.625
Hydrophobic surface: 525.445	Hydrophilic surface: 51.532

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.