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MMsINC code: MMs00552051

Type: Neutral
Formula: C₁₇H₁₅BrFN₃O₂

SMILES:

Brc1ccc(NC(=O)\C=C(/NNC(=O)c2ccc(F)cc2)\C)cc1

InChI:

InChI=1/C17H15BrFN3O2/c1-11(10-16(23)20-15-8-4-13(18)5-9-15)21-22-17(24)12-2-6-14(19)7-3-12/h2-10,21H,1H3,(H,20,23)(H,22,24)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1152 kcal/mol

Physical Properties
Molecular Weight: 392.228 g/mol	logS: -5.18883	SlogP: 3.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0138068	Sterimol/B1: 2.31997	Sterimol/B2: 2.79392	Sterimol/B3: 2.80375
Sterimol/B4: 8.88732	Sterimol/L: 18.9105

Surface and Volume Properties
Accessible surface: 612.772	Positive charged surface: 269.911	Negative charged surface: 342.861	Volume: 317.25
Hydrophobic surface: 528.103	Hydrophilic surface: 84.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00552052
CHEMBLOCK-ZINC04459884