MMsINC Database Search


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MMsINC code: MMs02102713

Type: Neutral
Formula: C₁₅H₉Br₂NO

SMILES:

Brc1cc(Br)cc2c1nc(cc2)-c1ccccc1O

InChI:

InChI=1/C15H9Br2NO/c16-10-7-9-5-6-13(18-15(9)12(17)8-10)11-3-1-2-4-14(11)19/h1-8,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1752 kcal/mol

Physical Properties
Molecular Weight: 379.051 g/mol	logS: -6.18743	SlogP: 5.1324	Reactive groups: 0

Topological Properties
Globularity: 0.00226764	Sterimol/B1: 2.18082	Sterimol/B2: 2.26207	Sterimol/B3: 3.44366
Sterimol/B4: 6.49312	Sterimol/L: 15.6906

Surface and Volume Properties
Accessible surface: 496.12	Positive charged surface: 174.633	Negative charged surface: 310.416	Volume: 271.75
Hydrophobic surface: 455.018	Hydrophilic surface: 41.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.