MMsINC Database Search


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MMsINC code: MMs02082200

Type: Neutral
Formula: C₁₃H₁₁F₃N₆O

SMILES:

FC(F)(F)Oc1ccc(Nc2ncnc3n(nnc23)CC)cc1

InChI:

InChI=1/C13H11F3N6O/c1-2-22-12-10(20-21-22)11(17-7-18-12)19-8-3-5-9(6-4-8)23-13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2536 kcal/mol

Physical Properties
Molecular Weight: 324.266 g/mol	logS: -4.16615	SlogP: 3.5697	Reactive groups: 0

Topological Properties
Globularity: 0.0286119	Sterimol/B1: 2.33557	Sterimol/B2: 3.01989	Sterimol/B3: 3.98408
Sterimol/B4: 5.43276	Sterimol/L: 17.223

Surface and Volume Properties
Accessible surface: 520.609	Positive charged surface: 274.399	Negative charged surface: 246.21	Volume: 261.75
Hydrophobic surface: 255.921	Hydrophilic surface: 264.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.