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MMsINC code: MMs02189892

Type: Tautomer
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

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

InChI:

InChI=1/C15H13BrN2O3/c1-21-14-7-2-10(8-13(14)19)9-17-18-15(20)11-3-5-12(16)6-4-11/h2-9,19H,1H3,(H,18,20)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.979 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -4.31697	SlogP: 2.9272	Reactive groups: 0

Topological Properties
Globularity: 0.0412205	Sterimol/B1: 2.35837	Sterimol/B2: 2.53295	Sterimol/B3: 3.60074
Sterimol/B4: 8.40421	Sterimol/L: 14.8742

Surface and Volume Properties
Accessible surface: 545.366	Positive charged surface: 288.809	Negative charged surface: 256.557	Volume: 283.75
Hydrophobic surface: 407.451	Hydrophilic surface: 137.915

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:

MMs02189891
NANOSIN-ZINC00048136