MMsINC Database Search


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MMsINC code: MMs00090343

Type: Neutral
Formula: C₁₂H₁₁F₃N₄O

SMILES:

FC(F)(F)c1cc(NC(=O)c2n(ncc2N)C)ccc1

InChI:

InChI=1/C12H11F3N4O/c1-19-10(9(16)6-17-19)11(20)18-8-4-2-3-7(5-8)12(13,14)15/h2-6H,16H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.34 kcal/mol

Physical Properties
Molecular Weight: 284.241 g/mol	logS: -2.61527	SlogP: 2.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0927493	Sterimol/B1: 2.06745	Sterimol/B2: 2.83861	Sterimol/B3: 4.24821
Sterimol/B4: 6.61675	Sterimol/L: 14.0665

Surface and Volume Properties
Accessible surface: 474.321	Positive charged surface: 265.028	Negative charged surface: 209.293	Volume: 234.25
Hydrophobic surface: 258.473	Hydrophilic surface: 215.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.