MMsINC Database Search


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MMsINC code: MMs00513647

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₄

SMILES:

FC(F)(F)Oc1cc2c([nH]c(C)c2CCNC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7494 kcal/mol

Physical Properties
Molecular Weight: 407.348 g/mol	logS: -5.94323	SlogP: 4.67549	Reactive groups: 0

Topological Properties
Globularity: 0.0586097	Sterimol/B1: 2.12341	Sterimol/B2: 4.31238	Sterimol/B3: 4.39534
Sterimol/B4: 10.2326	Sterimol/L: 18.5645

Surface and Volume Properties
Accessible surface: 638.159	Positive charged surface: 276.395	Negative charged surface: 356.77	Volume: 335.875
Hydrophobic surface: 366.009	Hydrophilic surface: 272.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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.