MMsINC Database Search


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MMsINC code: MMs02794739

Type: Neutral
Formula: C₁₆H₁₂FN₃

SMILES:

Fc1ccccc1Nc1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C16H12FN3/c17-13-8-4-5-9-14(13)20-16-10-15(18-11-19-16)12-6-2-1-3-7-12/h1-11H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.261 kcal/mol

Physical Properties
Molecular Weight: 265.291 g/mol	logS: -4.90948	SlogP: 4.0263	Reactive groups: 0

Topological Properties
Globularity: 0.00848964	Sterimol/B1: 2.49082	Sterimol/B2: 2.63948	Sterimol/B3: 3.65843
Sterimol/B4: 5.15829	Sterimol/L: 16.4681

Surface and Volume Properties
Accessible surface: 491.325	Positive charged surface: 272.471	Negative charged surface: 213.318	Volume: 252.5
Hydrophobic surface: 417.72	Hydrophilic surface: 73.605

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.