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MMsINC code: MMs02997068

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.82 kcal/mol

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

Topological Properties
Globularity: 0.324542	Sterimol/B1: 2.93669	Sterimol/B2: 2.97811	Sterimol/B3: 6.15079
Sterimol/B4: 7.3465	Sterimol/L: 13.2403

Surface and Volume Properties
Accessible surface: 566.773	Positive charged surface: 330.521	Negative charged surface: 233.661	Volume: 327.25
Hydrophobic surface: 468.912	Hydrophilic surface: 97.861

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:

MMs02997067
PUBCHEM-ZINC03123039