MMsINC Database Search


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MMsINC code: MMs00147944

Type: Neutral
Formula: C₁₈H₁₈BrF₃N₄O

SMILES:

Brc1ccc(cc1)C1Nc2n(nc(c2)C(=O)N2CCCC2)C(C1)C(F)(F)F

InChI:

InChI=1/C18H18BrF3N4O/c19-12-5-3-11(4-6-12)13-9-15(18(20,21)22)26-16(23-13)10-14(24-26)17(27)25-7-1-2-8-25/h3-6,10,13,15,23H,1-2,7-9H2/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7607 kcal/mol

Physical Properties
Molecular Weight: 443.267 g/mol	logS: -4.85998	SlogP: 5.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0444975	Sterimol/B1: 2.40154	Sterimol/B2: 4.74225	Sterimol/B3: 4.90782
Sterimol/B4: 5.02038	Sterimol/L: 19.5049

Surface and Volume Properties
Accessible surface: 622.679	Positive charged surface: 314.586	Negative charged surface: 308.093	Volume: 348.875
Hydrophobic surface: 473.03	Hydrophilic surface: 149.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.