MMsINC Database Search


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MMsINC code: MMs02279401

Type: Neutral
Formula: C₁₄H₁₀F₃N₅O

SMILES:

FC(F)(F)C(=O)Nc1nn(c2nc(cnc12)-c1ccccc1)C

InChI:

InChI=1/C14H10F3N5O/c1-22-12-10(11(21-22)20-13(23)14(15,16)17)18-7-9(19-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.202 kcal/mol

Physical Properties
Molecular Weight: 321.262 g/mol	logS: -4.24271	SlogP: 3.3102	Reactive groups: 0

Topological Properties
Globularity: 0.00834392	Sterimol/B1: 2.04244	Sterimol/B2: 2.533	Sterimol/B3: 2.74388
Sterimol/B4: 7.36267	Sterimol/L: 17.1205

Surface and Volume Properties
Accessible surface: 522.696	Positive charged surface: 273.731	Negative charged surface: 244.153	Volume: 262.5
Hydrophobic surface: 307.694	Hydrophilic surface: 215.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.