MMsINC Database Search


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MMsINC code: MMs02119742

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=242.539 kcal/mol

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

Topological Properties
Globularity: 0.134552	Sterimol/B1: 2.13023	Sterimol/B2: 3.90886	Sterimol/B3: 5.31662
Sterimol/B4: 6.40349	Sterimol/L: 14.1175

Surface and Volume Properties
Accessible surface: 517.24	Positive charged surface: 227.358	Negative charged surface: 289.882	Volume: 292.125
Hydrophobic surface: 231.973	Hydrophilic surface: 285.267

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.