MMsINC Database Search


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MMsINC code: MMs00768910

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Nc2cc(N(C)C)ccc2)cc1

InChI:

InChI=1/C15H14F3N3O2/c1-20(2)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)21(22)23/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.333 kcal/mol

Physical Properties
Molecular Weight: 325.29 g/mol	logS: -4.77939	SlogP: 4.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0843971	Sterimol/B1: 3.1006	Sterimol/B2: 3.59676	Sterimol/B3: 4.4473
Sterimol/B4: 5.16412	Sterimol/L: 15.7927

Surface and Volume Properties
Accessible surface: 519.085	Positive charged surface: 270.833	Negative charged surface: 248.252	Volume: 273.25
Hydrophobic surface: 334.09	Hydrophilic surface: 184.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.