MMsINC Database Search


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MMsINC code: MMs02169185

Type: Neutral
Formula: C₁₁H₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C11H8F3N3O/c1-6-4-9(18)17-10(16-6)8-3-2-7(5-15-8)11(12,13)14/h2-5H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9063 kcal/mol

Physical Properties
Molecular Weight: 255.199 g/mol	logS: -2.69199	SlogP: 2.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0146367	Sterimol/B1: 2.15679	Sterimol/B2: 2.30208	Sterimol/B3: 2.81367
Sterimol/B4: 6.46388	Sterimol/L: 13.1668

Surface and Volume Properties
Accessible surface: 429.533	Positive charged surface: 204.454	Negative charged surface: 225.079	Volume: 203.375
Hydrophobic surface: 224.998	Hydrophilic surface: 204.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.