MMsINC Database Search


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MMsINC code: MMs01226207

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(cc1\C=N\O)-c1ccccc1

InChI:

InChI=1/C16H12FN3O/c17-14-8-6-12(7-9-14)16-13(10-18-21)11-20(19-16)15-4-2-1-3-5-15/h1-11,21H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1916 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.05028	SlogP: 3.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0242594	Sterimol/B1: 2.84456	Sterimol/B2: 2.89056	Sterimol/B3: 4.04246
Sterimol/B4: 5.77613	Sterimol/L: 15.3987

Surface and Volume Properties
Accessible surface: 509.95	Positive charged surface: 260.725	Negative charged surface: 249.226	Volume: 261.5
Hydrophobic surface: 400.996	Hydrophilic surface: 108.954

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.