MMsINC Database Search


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MMsINC code: MMs00586113

Type: Neutral
Formula: C₁₉H₁₂FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H12FN3O2/c20-15-8-2-1-7-14(15)18(24)22-13-6-3-5-12(11-13)19-23-17-16(25-19)9-4-10-21-17/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8065 kcal/mol

Physical Properties
Molecular Weight: 333.322 g/mol	logS: -7.417	SlogP: 4.2812	Reactive groups: 0

Topological Properties
Globularity: 0.0133741	Sterimol/B1: 2.097	Sterimol/B2: 3.58856	Sterimol/B3: 4.78459
Sterimol/B4: 6.61817	Sterimol/L: 17.877

Surface and Volume Properties
Accessible surface: 563.772	Positive charged surface: 314.029	Negative charged surface: 249.743	Volume: 298
Hydrophobic surface: 468.384	Hydrophilic surface: 95.388

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.