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MMsINC code: MMs02997070

Type: Tautomer
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)\C=N/C(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)18(21-11-13-6-8-15(20)9-7-13)10-14-12-22-17-5-3-2-4-16(14)17/h2-9,11-12,18,22H,10H2,1H3/b21-11-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.487 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.10359	SlogP: 4.13357	Reactive groups: 0

Topological Properties
Globularity: 0.197883	Sterimol/B1: 2.31614	Sterimol/B2: 3.98786	Sterimol/B3: 4.52843
Sterimol/B4: 9.86353	Sterimol/L: 13.621

Surface and Volume Properties
Accessible surface: 595.38	Positive charged surface: 326.937	Negative charged surface: 265.223	Volume: 329.5
Hydrophobic surface: 506.716	Hydrophilic surface: 88.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02997069
PUBCHEM-ZINC03123041