MMsINC Database Search


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MMsINC code: MMs02891531

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O

SMILES:

Fc1ccccc1C(O)(Cn1ncnc1)c1ccc(F)cc1

InChI:

InChI=1/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3067 kcal/mol

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

Topological Properties
Globularity: 0.291744	Sterimol/B1: 3.02645	Sterimol/B2: 3.79673	Sterimol/B3: 4.66906
Sterimol/B4: 6.12934	Sterimol/L: 12.8378

Surface and Volume Properties
Accessible surface: 483.423	Positive charged surface: 281.492	Negative charged surface: 201.931	Volume: 267.125
Hydrophobic surface: 398.218	Hydrophilic surface: 85.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.