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MMsINC code: MMs00507944

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₂

SMILES:

Brc1cc2c([nH]cc2\C=N\NC(=O)COc2cc(ccc2)C)cc1

InChI:

InChI=1/C18H16BrN3O2/c1-12-3-2-4-15(7-12)24-11-18(23)22-21-10-13-9-20-17-6-5-14(19)8-16(13)17/h2-10,20H,11H2,1H3,(H,22,23)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9302 kcal/mol

Physical Properties
Molecular Weight: 386.249 g/mol	logS: -5.46918	SlogP: 3.76792	Reactive groups: 0

Topological Properties
Globularity: 0.00294012	Sterimol/B1: 2.38284	Sterimol/B2: 2.51279	Sterimol/B3: 4.43828
Sterimol/B4: 6.54383	Sterimol/L: 19.1561

Surface and Volume Properties
Accessible surface: 633.625	Positive charged surface: 321.11	Negative charged surface: 306.871	Volume: 327.875
Hydrophobic surface: 496.433	Hydrophilic surface: 137.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.