MMsINC Database Search


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MMsINC code: MMs00358382

Type: Ionized
Formula: C₁₃H₁₆F₃N₄O₄+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CC([NH2+]C(C2)C)C)c([N+](=O)[O
-])c1

InChI:

InChI=1/C13H15F3N4O4/c1-7-5-18(6-8(2)17-7)12-10(19(21)22)3-9(13(14,15)16)4-11(12)20(23)24/h3-4,7-8,17H,5-6H2,1-2H3/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.371 kcal/mol

Physical Properties
Molecular Weight: 349.289 g/mol	logS: -4.49511	SlogP: 1.9937	Reactive groups: 0

Topological Properties
Globularity: 0.202082	Sterimol/B1: 2.49048	Sterimol/B2: 4.23536	Sterimol/B3: 5.73886
Sterimol/B4: 6.01421	Sterimol/L: 13.4103

Surface and Volume Properties
Accessible surface: 505.504	Positive charged surface: 224.856	Negative charged surface: 280.648	Volume: 278.875
Hydrophobic surface: 214.585	Hydrophilic surface: 290.919

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00358381
ASINEX-ZINC04663380