MMsINC Database Search


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MMsINC code: MMs02119743

Type: Neutral
Formula: C₁₄H₁₇F₃N₄O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(C(C)(C)C)C(=O)NC)c([N+](=O)[O
-])c1

InChI:

InChI=1/C14H17F3N4O5/c1-13(2,3)11(12(22)18-4)19-10-8(20(23)24)5-7(14(15,16)17)6-9(10)21(25)26/h5-6,11,19H,1-4H3,(H,18,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.075 kcal/mol

Physical Properties
Molecular Weight: 378.307 g/mol	logS: -4.92344	SlogP: 3.4059	Reactive groups: 0

Topological Properties
Globularity: 0.146479	Sterimol/B1: 2.6622	Sterimol/B2: 3.44059	Sterimol/B3: 4.21802
Sterimol/B4: 7.58023	Sterimol/L: 14.0738

Surface and Volume Properties
Accessible surface: 519.021	Positive charged surface: 232.412	Negative charged surface: 286.608	Volume: 296.625
Hydrophobic surface: 225.705	Hydrophilic surface: 293.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.