MMsINC Database Search


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MMsINC code: MMs03408565

Type: Neutral
Formula: C₁₂H₁₄F₃N₃O₄

SMILES:

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

InChI:

InChI=1/C12H14F3N3O4/c1-3-8(4-2)16-11-9(17(19)20)5-7(12(13,14)15)6-10(11)18(21)22/h5-6,8,16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.342 kcal/mol

Physical Properties
Molecular Weight: 321.255 g/mol	logS: -4.87631	SlogP: 4.4338	Reactive groups: 0

Topological Properties
Globularity: 0.178487	Sterimol/B1: 2.72232	Sterimol/B2: 3.49956	Sterimol/B3: 4.66258
Sterimol/B4: 6.26947	Sterimol/L: 12.5906

Surface and Volume Properties
Accessible surface: 463.101	Positive charged surface: 182.804	Negative charged surface: 280.297	Volume: 248.25
Hydrophobic surface: 206.035	Hydrophilic surface: 257.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.