MMsINC Database Search


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MMsINC code: MMs02082241

Type: Neutral
Formula: C₁₃H₁₂F₂N₆O

SMILES:

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

InChI:

InChI=1/C13H12F2N6O/c1-2-21-12-10(19-20-21)11(16-7-17-12)18-8-3-5-9(6-4-8)22-13(14)15/h3-7,13H,2H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7883 kcal/mol

Physical Properties
Molecular Weight: 306.276 g/mol	logS: -3.11107	SlogP: 3.2725	Reactive groups: 0

Topological Properties
Globularity: 0.028838	Sterimol/B1: 2.33593	Sterimol/B2: 3.02643	Sterimol/B3: 3.98534
Sterimol/B4: 5.42046	Sterimol/L: 16.9065

Surface and Volume Properties
Accessible surface: 513.681	Positive charged surface: 306.616	Negative charged surface: 207.065	Volume: 257.875
Hydrophobic surface: 278.625	Hydrophilic surface: 235.056

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.