MMsINC Database Search


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MMsINC code: MMs00564590

Type: Neutral
Formula: C₁₆H₁₀FN₃O

SMILES:

Fc1cc(Nc2ncnc3c2oc2c3cccc2)ccc1

InChI:

InChI=1/C16H10FN3O/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15/h1-9H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.11 kcal/mol

Physical Properties
Molecular Weight: 279.274 g/mol	logS: -5.77511	SlogP: 4.2587	Reactive groups: 0

Topological Properties
Globularity: 0.0147961	Sterimol/B1: 2.61324	Sterimol/B2: 2.73668	Sterimol/B3: 4.46491
Sterimol/B4: 4.65286	Sterimol/L: 15.9944

Surface and Volume Properties
Accessible surface: 494.495	Positive charged surface: 282.522	Negative charged surface: 206.723	Volume: 249.5
Hydrophobic surface: 403.481	Hydrophilic surface: 91.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.