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MMsINC code: MMs00552052

Type: Tautomer
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)=105.346 kcal/mol

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

Topological Properties
Globularity: 0.0239068	Sterimol/B1: 2.32354	Sterimol/B2: 2.80153	Sterimol/B3: 3.80798
Sterimol/B4: 8.06162	Sterimol/L: 19.7383

Surface and Volume Properties
Accessible surface: 612.593	Positive charged surface: 271.157	Negative charged surface: 341.436	Volume: 320.375
Hydrophobic surface: 516.032	Hydrophilic surface: 96.561

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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Parent related molecule:

MMs00552051
CHEMBLOCK-ZINC04459884