MMsINC Database Search


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MMsINC code: MMs03451015

Type: Neutral
Formula: C₁₄H₈BrCl₃N₂

SMILES:

Brc1nc2cc(Cl)c(Cl)cc2n1Cc1cc(Cl)ccc1

InChI:

InChI=1/C14H8BrCl3N2/c15-14-19-12-5-10(17)11(18)6-13(12)20(14)7-8-2-1-3-9(16)4-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3532 kcal/mol

Physical Properties
Molecular Weight: 390.495 g/mol	logS: -7.36149	SlogP: 6.0737	Reactive groups: 0

Topological Properties
Globularity: 0.123215	Sterimol/B1: 2.4294	Sterimol/B2: 4.47741	Sterimol/B3: 5.69312
Sterimol/B4: 5.89401	Sterimol/L: 13.4654

Surface and Volume Properties
Accessible surface: 518.179	Positive charged surface: 140.729	Negative charged surface: 377.45	Volume: 286.625
Hydrophobic surface: 477.165	Hydrophilic surface: 41.014

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.