MMsINC Database Search


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MMsINC code: MMs03281609

Type: Neutral
Formula: C₁₃H₁₄F₃N₃O₄

SMILES:

FC(F)(F)C(=O)NCCCN(C(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H14F3N3O4/c1-9(20)18(8-2-7-17-12(21)13(14,15)16)10-3-5-11(6-4-10)19(22)23/h3-6H,2,7-8H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.063 kcal/mol

Physical Properties
Molecular Weight: 333.266 g/mol	logS: -3.7359	SlogP: 2.4362	Reactive groups: 0

Topological Properties
Globularity: 0.116291	Sterimol/B1: 2.54928	Sterimol/B2: 2.74416	Sterimol/B3: 4.72138
Sterimol/B4: 7.73537	Sterimol/L: 15.8854

Surface and Volume Properties
Accessible surface: 544.432	Positive charged surface: 234.719	Negative charged surface: 309.714	Volume: 268.625
Hydrophobic surface: 263.891	Hydrophilic surface: 280.541

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.