MMsINC Database Search


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MMsINC code: MMs03212689

Type: Neutral
Formula: C₁₁H₁₂F₃N₃O₃

SMILES:

FC(F)(F)C(=O)N(Cc1cc([N+](=O)[O-])ccc1NC)C

InChI:

InChI=1/C11H12F3N3O3/c1-15-9-4-3-8(17(19)20)5-7(9)6-16(2)10(18)11(12,13)14/h3-5,15H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.887 kcal/mol

Physical Properties
Molecular Weight: 291.229 g/mol	logS: -3.0947	SlogP: 2.8435	Reactive groups: 0

Topological Properties
Globularity: 0.10762	Sterimol/B1: 2.53021	Sterimol/B2: 3.71597	Sterimol/B3: 3.77978
Sterimol/B4: 7.97379	Sterimol/L: 12.0889

Surface and Volume Properties
Accessible surface: 453.172	Positive charged surface: 233.051	Negative charged surface: 220.122	Volume: 231.5
Hydrophobic surface: 237.737	Hydrophilic surface: 215.435

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