MMsINC Database Search


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MMsINC code: MMs00552054

Type: Tautomer
Formula: C₁₇H₁₆BrN₃O₃

SMILES:

Brc1ccc(NC(=O)\C=C(\NNC(=O)c2ccccc2O)/C)cc1

InChI:

InChI=1/C17H16BrN3O3/c1-11(10-16(23)19-13-8-6-12(18)7-9-13)20-21-17(24)14-4-2-3-5-15(14)22/h2-10,20,22H,1H3,(H,19,23)(H,21,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.696 kcal/mol

Physical Properties
Molecular Weight: 390.237 g/mol	logS: -4.5319	SlogP: 2.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0238321	Sterimol/B1: 2.30483	Sterimol/B2: 2.69947	Sterimol/B3: 3.89146
Sterimol/B4: 8.16606	Sterimol/L: 19.7489

Surface and Volume Properties
Accessible surface: 618.27	Positive charged surface: 297.832	Negative charged surface: 320.438	Volume: 322.5
Hydrophobic surface: 483.698	Hydrophilic surface: 134.572

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00552053
CHEMBLOCK-ZINC04459898