MMsINC Database Search


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MMsINC code: MMs00100755

Type: Neutral
Formula: C₁₆H₁₃FN₂

SMILES:

Fc1ccc(Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C16H13FN2/c1-11-10-16(14-4-2-3-5-15(14)18-11)19-13-8-6-12(17)7-9-13/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3636 kcal/mol

Physical Properties
Molecular Weight: 252.292 g/mol	logS: -4.20211	SlogP: 4.42592	Reactive groups: 0

Topological Properties
Globularity: 0.0444992	Sterimol/B1: 2.12543	Sterimol/B2: 2.54455	Sterimol/B3: 3.49033
Sterimol/B4: 8.13056	Sterimol/L: 14.4358

Surface and Volume Properties
Accessible surface: 470.775	Positive charged surface: 256.142	Negative charged surface: 209.045	Volume: 244.25
Hydrophobic surface: 442.632	Hydrophilic surface: 28.143

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