MMsINC Database Search


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MMsINC code: MMs02287346

Type: Neutral
Formula: C₂₀H₂₀F₃N₃O₃

SMILES:

FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)c(OC)c3)c(nc2cc1)C

InChI:

InChI=1/C20H20F3N3O3/c1-11-19(26-15-9-13(20(21,22)23)5-6-14(15)25-11)24-10-12-7-16(27-2)18(29-4)17(8-12)28-3/h5-9H,10H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.133 kcal/mol

Physical Properties
Molecular Weight: 407.392 g/mol	logS: -4.08078	SlogP: 5.17282	Reactive groups: 0

Topological Properties
Globularity: 0.130516	Sterimol/B1: 2.28059	Sterimol/B2: 5.91987	Sterimol/B3: 5.93927
Sterimol/B4: 8.3564	Sterimol/L: 18.738

Surface and Volume Properties
Accessible surface: 675.609	Positive charged surface: 449.772	Negative charged surface: 225.837	Volume: 359.25
Hydrophobic surface: 505.121	Hydrophilic surface: 170.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.