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MMsINC code: MMs00338892

Type: Neutral
Formula: C₁₇H₁₆BrN₃O₃

SMILES:

Brc1ccc(NC(=O)\C=C(/NNC(=O)c2cc(O)ccc2)\C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4105 kcal/mol

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

Topological Properties
Globularity: 0.0132186	Sterimol/B1: 2.29955	Sterimol/B2: 2.78388	Sterimol/B3: 2.80555
Sterimol/B4: 9.22765	Sterimol/L: 18.5292

Surface and Volume Properties
Accessible surface: 620.118	Positive charged surface: 295.593	Negative charged surface: 324.524	Volume: 322.125
Hydrophobic surface: 483.937	Hydrophilic surface: 136.181

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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Ions/Tautomers related molecules

MMs00338893
ASINEX-ZINC04459924