MMsINC Database Search


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MMsINC code: MMs01521801

Type: Neutral
Formula: C₁₆H₁₆F₂N₄O₂

SMILES:

FC(F)Oc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H16F2N4O2/c17-15(18)24-13-4-2-12(3-5-13)14(23)21-8-10-22(11-9-21)16-19-6-1-7-20-16/h1-7,15H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.088 kcal/mol

Physical Properties
Molecular Weight: 334.326 g/mol	logS: -2.93446	SlogP: 2.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0651529	Sterimol/B1: 2.96683	Sterimol/B2: 3.42582	Sterimol/B3: 3.87708
Sterimol/B4: 6.56801	Sterimol/L: 16.8945

Surface and Volume Properties
Accessible surface: 555.634	Positive charged surface: 376.004	Negative charged surface: 179.63	Volume: 291.25
Hydrophobic surface: 400.844	Hydrophilic surface: 154.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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.