MMsINC Database Search


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MMsINC code: MMs01255120

Type: Neutral
Formula: C₂₀H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)C=3C=CC(=O)NC=3)ccc2)ccc1

InChI:

InChI=1/C20H14F3N3O3/c21-20(22,23)14-4-2-6-16(10-14)26-18(28)12-3-1-5-15(9-12)25-19(29)13-7-8-17(27)24-11-13/h1-11H,(H,24,27)(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.117 kcal/mol

Physical Properties
Molecular Weight: 401.344 g/mol	logS: -5.7229	SlogP: 3.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0184634	Sterimol/B1: 2.53436	Sterimol/B2: 2.6592	Sterimol/B3: 3.55062
Sterimol/B4: 8.92115	Sterimol/L: 18.6389

Surface and Volume Properties
Accessible surface: 632.567	Positive charged surface: 276.501	Negative charged surface: 356.066	Volume: 333.75
Hydrophobic surface: 376.079	Hydrophilic surface: 256.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.