MMsINC Database Search


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MMsINC code: MMs01680999

Type: Neutral
Formula: C₁₆H₁₂BrFN₂O

SMILES:

Brc1cc(F)c(cc1)COc1nc(nc2c1cccc2)C

InChI:

InChI=1/C16H12BrFN2O/c1-10-19-15-5-3-2-4-13(15)16(20-10)21-9-11-6-7-12(17)8-14(11)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5394 kcal/mol

Physical Properties
Molecular Weight: 347.187 g/mol	logS: -5.64162	SlogP: 4.68522	Reactive groups: 0

Topological Properties
Globularity: 0.00785583	Sterimol/B1: 2.02677	Sterimol/B2: 2.37675	Sterimol/B3: 2.5122
Sterimol/B4: 8.90331	Sterimol/L: 16.0242

Surface and Volume Properties
Accessible surface: 540.857	Positive charged surface: 248.623	Negative charged surface: 286.924	Volume: 281.25
Hydrophobic surface: 496.042	Hydrophilic surface: 44.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.