MMsINC Database Search


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MMsINC code: MMs00183235

Type: Neutral
Formula: C₂₁H₁₆F₃N₅O

SMILES:

FC(F)(F)C=1n2nc(nc2N=C(C=1)c1ccccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H16F3N5O/c1-13(14-8-4-2-5-9-14)25-19(30)18-27-20-26-16(15-10-6-3-7-11-15)12-17(21(22,23)24)29(20)28-18/h2-13H,1H3,(H,25,30)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.081 kcal/mol

Physical Properties
Molecular Weight: 411.387 g/mol	logS: -6.57893	SlogP: 4.8221	Reactive groups: 0

Topological Properties
Globularity: 0.0296932	Sterimol/B1: 2.17507	Sterimol/B2: 4.63332	Sterimol/B3: 5.0792
Sterimol/B4: 7.0911	Sterimol/L: 18.7638

Surface and Volume Properties
Accessible surface: 670.119	Positive charged surface: 308.136	Negative charged surface: 361.982	Volume: 356.75
Hydrophobic surface: 437.174	Hydrophilic surface: 232.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.