MMsINC Database Search


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MMsINC code: MMs03669555

Type: Neutral
Formula: C₁₈H₁₇BrFN₃O

SMILES:

Brc1cccc(F)c1CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H17BrFN3O/c1-23-17(12-6-8-13(24-2)9-7-12)11-22-18(23)21-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8849 kcal/mol

Physical Properties
Molecular Weight: 390.256 g/mol	logS: -5.88014	SlogP: 5.235	Reactive groups: 0

Topological Properties
Globularity: 0.0384991	Sterimol/B1: 2.21335	Sterimol/B2: 4.24703	Sterimol/B3: 4.46431
Sterimol/B4: 5.93323	Sterimol/L: 19.0531

Surface and Volume Properties
Accessible surface: 598.351	Positive charged surface: 353.324	Negative charged surface: 245.027	Volume: 328
Hydrophobic surface: 552.656	Hydrophilic surface: 45.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.