MMsINC Database Search


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MMsINC code: MMs00162667

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)C1=NN(C(=O)c2cccnc2)C(O)(C1)c1ccc(cc1)CC

InChI:

InChI=1/C18H16F3N3O2/c1-2-12-5-7-14(8-6-12)17(26)10-15(18(19,20)21)23-24(17)16(25)13-4-3-9-22-11-13/h3-9,11,26H,2,10H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.424 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -4.42913	SlogP: 3.98487	Reactive groups: 0

Topological Properties
Globularity: 0.122832	Sterimol/B1: 3.22379	Sterimol/B2: 3.59803	Sterimol/B3: 4.63573
Sterimol/B4: 7.8299	Sterimol/L: 14.8303

Surface and Volume Properties
Accessible surface: 568.239	Positive charged surface: 311.61	Negative charged surface: 256.629	Volume: 313.25
Hydrophobic surface: 368.602	Hydrophilic surface: 199.637

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.