MMsINC Database Search


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MMsINC code: MMs01645277

Type: Neutral
Formula: C₁₃H₁₄F₃N₃O₃

SMILES:

FC(F)(F)C1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C13H14F3N3O3/c14-13(15,16)9-2-1-5-18(7-9)10-4-3-8(12(17)20)6-11(10)19(21)22/h3-4,6,9H,1-2,5,7H2,(H2,17,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.386 kcal/mol

Physical Properties
Molecular Weight: 317.267 g/mol	logS: -4.06634	SlogP: 2.8923	Reactive groups: 0

Topological Properties
Globularity: 0.137961	Sterimol/B1: 2.83431	Sterimol/B2: 3.84743	Sterimol/B3: 4.71668
Sterimol/B4: 6.49427	Sterimol/L: 14.2143

Surface and Volume Properties
Accessible surface: 475.475	Positive charged surface: 231.472	Negative charged surface: 244.003	Volume: 252.875
Hydrophobic surface: 207	Hydrophilic surface: 268.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.