MMsINC Database Search


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MMsINC code: MMs01448081

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CN(C(=O)c1cc(C)c([N+](=O)[O-])cc1)CCC

InChI:

InChI=1/C19H18F3N3O4/c1-3-8-24(19(27)12-4-7-15(25(28)29)11(2)9-12)10-16(26)23-14-6-5-13(20)17(21)18(14)22/h4-7,9H,3,8,10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.496 kcal/mol

Physical Properties
Molecular Weight: 409.364 g/mol	logS: -5.78607	SlogP: 3.81142	Reactive groups: 0

Topological Properties
Globularity: 0.0845518	Sterimol/B1: 2.17436	Sterimol/B2: 3.36714	Sterimol/B3: 3.75948
Sterimol/B4: 12.322	Sterimol/L: 15.4206

Surface and Volume Properties
Accessible surface: 628.059	Positive charged surface: 309.808	Negative charged surface: 318.251	Volume: 342.25
Hydrophobic surface: 476.094	Hydrophilic surface: 151.965

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.