MMsINC Database Search


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MMsINC code: MMs02345157

Type: Neutral
Formula: C₁₈H₁₃Br₃N₂O

SMILES:

BrC(Br)(Br)c1nc2c(cc1CNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C18H13Br3N2O/c19-18(20,21)16-14(10-13-8-4-5-9-15(13)23-16)11-22-17(24)12-6-2-1-3-7-12/h1-10H,11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.066 kcal/mol

Physical Properties
Molecular Weight: 513.027 g/mol	logS: -7.40644	SlogP: 6.0377	Reactive groups: 0

Topological Properties
Globularity: 0.109087	Sterimol/B1: 2.64191	Sterimol/B2: 3.87152	Sterimol/B3: 4.76838
Sterimol/B4: 7.65795	Sterimol/L: 16.4171

Surface and Volume Properties
Accessible surface: 595.165	Positive charged surface: 221.425	Negative charged surface: 368.498	Volume: 352.5
Hydrophobic surface: 378.765	Hydrophilic surface: 216.4

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.