MMsINC Database Search


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MMsINC code: MMs02797906

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)N2CCOCC2)ccc1

InChI:

InChI=1/C17H16F3N3O2/c18-17(19,20)12-3-1-4-13(11-12)22-15-14(5-2-6-21-15)16(24)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.696 kcal/mol

Physical Properties
Molecular Weight: 351.328 g/mol	logS: -3.44649	SlogP: 3.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0774139	Sterimol/B1: 3.61728	Sterimol/B2: 4.21836	Sterimol/B3: 4.71842
Sterimol/B4: 6.06766	Sterimol/L: 14.2631

Surface and Volume Properties
Accessible surface: 561.028	Positive charged surface: 336.18	Negative charged surface: 224.848	Volume: 301.375
Hydrophobic surface: 401.88	Hydrophilic surface: 159.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.