MMsINC Database Search


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MMsINC code: MMs02992110

Type: Neutral
Formula: C₁₄H₁₆F₃N₃O₄

SMILES:

FC(F)(F)C(=O)NCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H16F3N3O4/c15-14(16,17)13(22)18-8-3-1-2-7-12(21)19-10-5-4-6-11(9-10)20(23)24/h4-6,9H,1-3,7-8H2,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3288 kcal/mol

Physical Properties
Molecular Weight: 347.293 g/mol	logS: -4.11999	SlogP: 3.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0168291	Sterimol/B1: 2.54638	Sterimol/B2: 2.58717	Sterimol/B3: 3.63171
Sterimol/B4: 5.73272	Sterimol/L: 21.3075

Surface and Volume Properties
Accessible surface: 594.145	Positive charged surface: 287.359	Negative charged surface: 306.786	Volume: 285.625
Hydrophobic surface: 307.336	Hydrophilic surface: 286.809

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.