MMsINC Database Search


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MMsINC code: MMs01282851

Type: Neutral
Formula: C₁₈H₁₄BrN₃O₄

SMILES:

Brc1cc2c(ncnc2OCC(=O)Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C18H14BrN3O4/c19-11-1-3-14-13(7-11)18(21-10-20-14)26-9-17(23)22-12-2-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,10H,5-6,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.481 kcal/mol

Physical Properties
Molecular Weight: 416.231 g/mol	logS: -5.83248	SlogP: 3.181	Reactive groups: 0

Topological Properties
Globularity: 0.0170927	Sterimol/B1: 2.14729	Sterimol/B2: 4.2615	Sterimol/B3: 5.58123
Sterimol/B4: 5.80549	Sterimol/L: 19.1516

Surface and Volume Properties
Accessible surface: 623.42	Positive charged surface: 372.725	Negative charged surface: 245.39	Volume: 330.375
Hydrophobic surface: 485.754	Hydrophilic surface: 137.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.