MMsINC Database Search


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MMsINC code: MMs00113862

Type: Tautomer
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)N\N=C/c1cc(OC)c(O)cc1

InChI:

InChI=1/C15H13BrN2O3/c1-21-14-7-10(5-6-13(14)19)9-17-18-15(20)11-3-2-4-12(16)8-11/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)=120.122 kcal/mol

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

Topological Properties
Globularity: 0.038698	Sterimol/B1: 2.67601	Sterimol/B2: 4.07849	Sterimol/B3: 4.56538
Sterimol/B4: 5.53604	Sterimol/L: 16.0954

Surface and Volume Properties
Accessible surface: 537.466	Positive charged surface: 288.646	Negative charged surface: 248.82	Volume: 283.5
Hydrophobic surface: 397.641	Hydrophilic surface: 139.825

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:

MMs00113861
ASINEX-ZINC00301097