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MMsINC code: MMs01082432

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₃

SMILES:

Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14BrN3O3/c1-24-15-7-10(6-13(18)16(15)22)8-20-21-17(23)12-9-19-14-5-3-2-4-11(12)14/h2-9,19,22H,1H3,(H,21,23)/b20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0112 kcal/mol

Physical Properties
Molecular Weight: 388.221 g/mol	logS: -4.60687	SlogP: 3.4085	Reactive groups: 0

Topological Properties
Globularity: 0.00241943	Sterimol/B1: 2.26161	Sterimol/B2: 2.3654	Sterimol/B3: 2.38346
Sterimol/B4: 8.31382	Sterimol/L: 18.6054

Surface and Volume Properties
Accessible surface: 610.656	Positive charged surface: 328.726	Negative charged surface: 276.242	Volume: 316.875
Hydrophobic surface: 441.233	Hydrophilic surface: 169.423

Pharmacophoric Properties
Hydrogen bond donors: 3	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.