MMsINC Database Search


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MMsINC code: MMs00124612

Type: Neutral
Formula: C₁₃H₈BrCl₂NO

SMILES:

Brc1ccccc1NC(=O)c1ccc(Cl)cc1Cl

InChI:

InChI=1/C13H8BrCl2NO/c14-10-3-1-2-4-12(10)17-13(18)9-6-5-8(15)7-11(9)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9405 kcal/mol

Physical Properties
Molecular Weight: 345.023 g/mol	logS: -5.91384	SlogP: 5.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0118961	Sterimol/B1: 2.097	Sterimol/B2: 3.25682	Sterimol/B3: 3.63341
Sterimol/B4: 6.43224	Sterimol/L: 15.4353

Surface and Volume Properties
Accessible surface: 486.491	Positive charged surface: 157.844	Negative charged surface: 328.647	Volume: 255.125
Hydrophobic surface: 466.829	Hydrophilic surface: 19.662

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.