MMsINC Database Search


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MMsINC code: MMs01742138

Type: Neutral
Formula: C₁₀H₉F₆N₃O

SMILES:

FC(F)(F)C(NC(=O)Nc1ncccc1)(C(F)(F)F)C

InChI:

InChI=1/C10H9F6N3O/c1-8(9(11,12)13,10(14,15)16)19-7(20)18-6-4-2-3-5-17-6/h2-5H,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4757 kcal/mol

Physical Properties
Molecular Weight: 301.19 g/mol	logS: -2.9745	SlogP: 3.9262	Reactive groups: 0

Topological Properties
Globularity: 0.0751652	Sterimol/B1: 2.46046	Sterimol/B2: 2.97213	Sterimol/B3: 4.87244
Sterimol/B4: 4.96912	Sterimol/L: 13.5616

Surface and Volume Properties
Accessible surface: 441.249	Positive charged surface: 202.797	Negative charged surface: 238.452	Volume: 215.625
Hydrophobic surface: 203.078	Hydrophilic surface: 238.171

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.