MMsINC Database Search


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MMsINC code: MMs02168790

Type: Neutral
Formula: C₁₆H₁₁FN₆

SMILES:

Fc1ccc(-n2nnnc2\C=C\Nc2ccccc2C#N)cc1

InChI:

InChI=1/C16H11FN6/c17-13-5-7-14(8-6-13)23-16(20-21-22-23)9-10-19-15-4-2-1-3-12(15)11-18/h1-10,19H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.459 kcal/mol

Physical Properties
Molecular Weight: 306.304 g/mol	logS: -3.36799	SlogP: 2.75588	Reactive groups: 0

Topological Properties
Globularity: 0.013433	Sterimol/B1: 2.63569	Sterimol/B2: 2.88689	Sterimol/B3: 5.37045
Sterimol/B4: 5.78972	Sterimol/L: 16.4252

Surface and Volume Properties
Accessible surface: 543.493	Positive charged surface: 214.049	Negative charged surface: 294.744	Volume: 278.625
Hydrophobic surface: 420.799	Hydrophilic surface: 122.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.