MMsINC Database Search


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MMsINC code: MMs01325206

Type: Neutral
Formula: C₂₀H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)c3cccnc3)ccc2)ccc1

InChI:

InChI=1/C20H14F3N3O2/c21-20(22,23)15-6-2-8-17(11-15)26-18(27)13-4-1-7-16(10-13)25-19(28)14-5-3-9-24-12-14/h1-12H,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.606 kcal/mol

Physical Properties
Molecular Weight: 385.345 g/mol	logS: -5.12327	SlogP: 4.9165	Reactive groups: 0

Topological Properties
Globularity: 0.0176446	Sterimol/B1: 2.53457	Sterimol/B2: 2.71953	Sterimol/B3: 3.47473
Sterimol/B4: 8.90954	Sterimol/L: 18.306

Surface and Volume Properties
Accessible surface: 623.567	Positive charged surface: 307.535	Negative charged surface: 316.032	Volume: 328.5
Hydrophobic surface: 431.586	Hydrophilic surface: 191.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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.