MMsINC Database Search


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MMsINC code: MMs00511577

Type: Tautomer
Formula: C₁₆H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)N\N=C/c1cc(OCC)c(O)cc1

InChI:

InChI=1/C16H15BrN2O3/c1-2-22-15-9-11(3-8-14(15)20)10-18-19-16(21)12-4-6-13(17)7-5-12/h3-10,20H,2H2,1H3,(H,19,21)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.663 kcal/mol

Physical Properties
Molecular Weight: 363.211 g/mol	logS: -4.64418	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0356329	Sterimol/B1: 2.34205	Sterimol/B2: 4.19758	Sterimol/B3: 4.71348
Sterimol/B4: 5.03289	Sterimol/L: 17.4682

Surface and Volume Properties
Accessible surface: 580.856	Positive charged surface: 301.361	Negative charged surface: 279.495	Volume: 300.875
Hydrophobic surface: 421.878	Hydrophilic surface: 158.978

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

search links for this molecule:

Parent related molecule:

MMs00511576
CHEMBLOCK-ZINC01058956