MMsINC Database Search


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MMsINC code: MMs03102075

Type: Neutral
Formula: C₁₄H₁₀Br₃NO₂

SMILES:

Brc1cc(Br)cc(C(=O)NCc2ccc(Br)cc2)c1O

InChI:

InChI=1/C14H10Br3NO2/c15-9-3-1-8(2-4-9)7-18-14(20)11-5-10(16)6-12(17)13(11)19/h1-6,19H,7H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4146 kcal/mol

Physical Properties
Molecular Weight: 463.951 g/mol	logS: -6.20813	SlogP: 4.8761	Reactive groups: 0

Topological Properties
Globularity: 0.0688552	Sterimol/B1: 2.4891	Sterimol/B2: 3.68746	Sterimol/B3: 4.82985
Sterimol/B4: 6.42295	Sterimol/L: 17.2293

Surface and Volume Properties
Accessible surface: 579.647	Positive charged surface: 187.603	Negative charged surface: 392.044	Volume: 304.5
Hydrophobic surface: 503.902	Hydrophilic surface: 75.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.