MMsINC Database Search


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MMsINC code: MMs00614541

Type: Neutral
Formula: C₁₃H₈F₃N₃O₄

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H8F3N3O4/c14-13(15,16)9-3-1-8(2-4-9)12(20)18-17-7-10-5-6-11(23-10)19(21)22/h1-7H,(H,18,20)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.299 kcal/mol

Physical Properties
Molecular Weight: 327.218 g/mol	logS: -5.44776	SlogP: 3.282	Reactive groups: 0

Topological Properties
Globularity: 0.00394644	Sterimol/B1: 2.15465	Sterimol/B2: 2.81613	Sterimol/B3: 3.09541
Sterimol/B4: 5.7358	Sterimol/L: 18.1892

Surface and Volume Properties
Accessible surface: 529.385	Positive charged surface: 190.414	Negative charged surface: 338.97	Volume: 252.75
Hydrophobic surface: 233.285	Hydrophilic surface: 296.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.