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MMsINC code: MMs00273324

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2cccnc2NCCO)ccc1

InChI:

InChI=1/C15H14F3N3O2/c16-15(17,18)10-3-1-4-11(9-10)21-14(23)12-5-2-6-19-13(12)20-7-8-22/h1-6,9,22H,7-8H2,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4103 kcal/mol

Physical Properties
Molecular Weight: 325.29 g/mol	logS: -3.05846	SlogP: 3.0684	Reactive groups: 0

Topological Properties
Globularity: 0.0654061	Sterimol/B1: 2.25191	Sterimol/B2: 4.77072	Sterimol/B3: 5.08769
Sterimol/B4: 6.51846	Sterimol/L: 13.6768

Surface and Volume Properties
Accessible surface: 543.631	Positive charged surface: 315.778	Negative charged surface: 227.854	Volume: 273.25
Hydrophobic surface: 339.344	Hydrophilic surface: 204.287

Pharmacophoric Properties
Hydrogen bond donors: 3	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.