MMsINC Database Search


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MMsINC code: MMs02609387

Type: Neutral
Formula: C₁₁H₇BrF₃N₃O

SMILES:

Brc1cnc(nc1)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C11H7BrF3N3O/c12-7-5-16-10(17-6-7)18-8-1-3-9(4-2-8)19-11(13,14)15/h1-6H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3521 kcal/mol

Physical Properties
Molecular Weight: 334.095 g/mol	logS: -4.78952	SlogP: 4.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0290374	Sterimol/B1: 2.097	Sterimol/B2: 3.22378	Sterimol/B3: 3.82102
Sterimol/B4: 4.49563	Sterimol/L: 15.8251

Surface and Volume Properties
Accessible surface: 474.701	Positive charged surface: 193.998	Negative charged surface: 280.703	Volume: 231.375
Hydrophobic surface: 304.627	Hydrophilic surface: 170.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.