MMsINC Database Search


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MMsINC code: MMs02614606

Type: Neutral
Formula: C₁₅H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCO)c1)C

InChI:

InChI=1/C15H16F3N3O/c1-10-20-13(9-14(21-10)19-6-3-7-22)11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8-9,22H,3,6-7H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2757 kcal/mol

Physical Properties
Molecular Weight: 311.307 g/mol	logS: -3.83871	SlogP: 3.57662	Reactive groups: 0

Topological Properties
Globularity: 0.0170458	Sterimol/B1: 2.124	Sterimol/B2: 2.51486	Sterimol/B3: 2.87582
Sterimol/B4: 9.63555	Sterimol/L: 16.3919

Surface and Volume Properties
Accessible surface: 556.862	Positive charged surface: 313.413	Negative charged surface: 238.057	Volume: 273.625
Hydrophobic surface: 332.49	Hydrophilic surface: 224.372

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.