MMsINC Database Search


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MMsINC code: MMs02729381

Type: Neutral
Formula: C₂₁H₁₇Br₂N₃O₄

SMILES:

Brc1cc(C(=O)Nc2nc(NC(=O)c3cc(Br)ccc3OC)ccc2)c(OC)cc1

InChI:

InChI=1/C21H17Br2N3O4/c1-29-16-8-6-12(22)10-14(16)20(27)25-18-4-3-5-19(24-18)26-21(28)15-11-13(23)7-9-17(15)30-2/h3-11H,1-2H3,(H2,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.64 kcal/mol

Physical Properties
Molecular Weight: 535.192 g/mol	logS: -6.97078	SlogP: 5.1284	Reactive groups: 0

Topological Properties
Globularity: 0.00645542	Sterimol/B1: 1.96959	Sterimol/B2: 2.38682	Sterimol/B3: 2.95393
Sterimol/B4: 10.9636	Sterimol/L: 19.6256

Surface and Volume Properties
Accessible surface: 700.221	Positive charged surface: 359.954	Negative charged surface: 340.267	Volume: 408.125
Hydrophobic surface: 620.884	Hydrophilic surface: 79.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.