MMsINC Database Search


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MMsINC code: MMs03538930

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O

SMILES:

Fc1ccc(cc1)C(O)(Cn1ncnc1)c1ccc(F)cc1

InChI:

InChI=1/C16H13F2N3O/c17-14-5-1-12(2-6-14)16(22,9-21-11-19-10-20-21)13-3-7-15(18)8-4-13/h1-8,10-11,22H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1852 kcal/mol

Physical Properties
Molecular Weight: 301.296 g/mol	logS: -3.80061	SlogP: 3.0703	Reactive groups: 0

Topological Properties
Globularity: 0.277704	Sterimol/B1: 2.94818	Sterimol/B2: 3.6597	Sterimol/B3: 5.02684
Sterimol/B4: 5.96639	Sterimol/L: 13.1843

Surface and Volume Properties
Accessible surface: 484.554	Positive charged surface: 269.327	Negative charged surface: 215.227	Volume: 268.375
Hydrophobic surface: 396.439	Hydrophilic surface: 88.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.