MMsINC Database Search


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MMsINC code: MMs00552062

Type: Tautomer
Formula: C₁₇H₁₅BrFN₃O₂

SMILES:

Brc1ccc(NC(=O)\C=C(\NNC(=O)c2ccccc2F)/C)cc1

InChI:

InChI=1/C17H15BrFN3O2/c1-11(10-16(23)20-13-8-6-12(18)7-9-13)21-22-17(24)14-4-2-3-5-15(14)19/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)=104.887 kcal/mol

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

Topological Properties
Globularity: 0.0239065	Sterimol/B1: 2.31982	Sterimol/B2: 2.79607	Sterimol/B3: 3.80954
Sterimol/B4: 8.09042	Sterimol/L: 19.7438

Surface and Volume Properties
Accessible surface: 612.334	Positive charged surface: 276.034	Negative charged surface: 336.3	Volume: 319.125
Hydrophobic surface: 517.532	Hydrophilic surface: 94.802

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

search links for this molecule:

Parent related molecule:

MMs00552061
CHEMBLOCK-ZINC04459919