MMsINC Database Search


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MMsINC code: MMs02715409

Type: Neutral
Formula: C₁₃H₈Br₂ClNO

SMILES:

Brc1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C13H8Br2ClNO/c14-9-3-6-12(11(15)7-9)17-13(18)8-1-4-10(16)5-2-8/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5908 kcal/mol

Physical Properties
Molecular Weight: 389.474 g/mol	logS: -6.26994	SlogP: 5.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0145897	Sterimol/B1: 2.46827	Sterimol/B2: 2.49378	Sterimol/B3: 2.88982
Sterimol/B4: 6.4415	Sterimol/L: 16.9323

Surface and Volume Properties
Accessible surface: 505.978	Positive charged surface: 142.22	Negative charged surface: 363.758	Volume: 270.375
Hydrophobic surface: 475.893	Hydrophilic surface: 30.085

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.