MMsINC Database Search


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MMsINC code: MMs02661713

Type: Neutral
Formula: C₁₂H₉F₄N₃O

SMILES:

Fc1ccc(cc1NC(=O)c1n(ncc1)C)C(F)(F)F

InChI:

InChI=1/C12H9F4N3O/c1-19-10(4-5-17-19)11(20)18-9-6-7(12(14,15)16)2-3-8(9)13/h2-6H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2928 kcal/mol

Physical Properties
Molecular Weight: 287.216 g/mol	logS: -3.18937	SlogP: 3.501	Reactive groups: 0

Topological Properties
Globularity: 0.0230021	Sterimol/B1: 2.00701	Sterimol/B2: 2.15839	Sterimol/B3: 2.98743
Sterimol/B4: 6.83222	Sterimol/L: 13.3589

Surface and Volume Properties
Accessible surface: 464.994	Positive charged surface: 232.434	Negative charged surface: 232.56	Volume: 226.875
Hydrophobic surface: 306.268	Hydrophilic surface: 158.726

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.