MMsINC Database Search


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MMsINC code: MMs00657549

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₅

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C19H18F3N3O5/c20-19(21,22)13-1-6-17(24-7-9-29-10-8-24)16(11-13)23-18(26)12-30-15-4-2-14(3-5-15)25(27)28/h1-6,11H,7-10,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.126 kcal/mol

Physical Properties
Molecular Weight: 425.363 g/mol	logS: -5.49736	SlogP: 3.7792	Reactive groups: 0

Topological Properties
Globularity: 0.0439148	Sterimol/B1: 3.28705	Sterimol/B2: 4.00924	Sterimol/B3: 5.65722
Sterimol/B4: 6.37954	Sterimol/L: 17.5701

Surface and Volume Properties
Accessible surface: 658.254	Positive charged surface: 343.378	Negative charged surface: 314.876	Volume: 350.625
Hydrophobic surface: 407.623	Hydrophilic surface: 250.631

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.