MMsINC Database Search


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MMsINC code: MMs00060758

Type: Neutral
Formula: C₁₂H₉F₃N₄O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2n(ncc2[N+](=O)[O-])C)ccc1

InChI:

InChI=1/C12H9F3N4O3/c1-18-10(9(6-16-18)19(21)22)11(20)17-8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4186 kcal/mol

Physical Properties
Molecular Weight: 314.223 g/mol	logS: -3.68462	SlogP: 3.2701	Reactive groups: 0

Topological Properties
Globularity: 0.0953645	Sterimol/B1: 2.07242	Sterimol/B2: 2.9047	Sterimol/B3: 4.24237
Sterimol/B4: 7.42571	Sterimol/L: 14.0644

Surface and Volume Properties
Accessible surface: 488.945	Positive charged surface: 221.51	Negative charged surface: 267.434	Volume: 241.25
Hydrophobic surface: 254.901	Hydrophilic surface: 234.044

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.