MMsINC Database Search


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MMsINC code: MMs01858010

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₃

SMILES:

Brc1ccccc1Oc1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C17H14BrN3O3/c1-23-10-6-7-11(13(22)8-10)16-15(9-20-17(19)21-16)24-14-5-3-2-4-12(14)18/h2-9,22H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2278 kcal/mol

Physical Properties
Molecular Weight: 388.221 g/mol	logS: -5.56707	SlogP: 3.9948	Reactive groups: 0

Topological Properties
Globularity: 0.116439	Sterimol/B1: 2.19173	Sterimol/B2: 4.19093	Sterimol/B3: 4.41917
Sterimol/B4: 9.17114	Sterimol/L: 14.8298

Surface and Volume Properties
Accessible surface: 570.893	Positive charged surface: 342.918	Negative charged surface: 224.829	Volume: 315.625
Hydrophobic surface: 415.073	Hydrophilic surface: 155.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.