MMsINC Database Search


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MMsINC code: MMs00780033

Type: Neutral
Formula: C₁₄H₁₆F₃N₃O₄

SMILES:

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

InChI:

InChI=1/C14H16F3N3O4/c1-2-12(21)19(9-3-8-18-13(22)14(15,16)17)10-4-6-11(7-5-10)20(23)24/h4-7H,2-3,8-9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.57 kcal/mol

Physical Properties
Molecular Weight: 347.293 g/mol	logS: -3.93767	SlogP: 2.8263	Reactive groups: 0

Topological Properties
Globularity: 0.119111	Sterimol/B1: 1.969	Sterimol/B2: 3.24565	Sterimol/B3: 4.40724
Sterimol/B4: 9.72131	Sterimol/L: 15.6274

Surface and Volume Properties
Accessible surface: 573.114	Positive charged surface: 268.209	Negative charged surface: 304.905	Volume: 285.75
Hydrophobic surface: 281.798	Hydrophilic surface: 291.316

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.